N-[(2R,3R)-2-methoxy-1'-[(2E)-3-(pyridin-4-yl)prop-2-enoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase ID: 344337
• Molecular Formular: C25H29N3O3
• Molecular Mass: 419.51606
• Monoisotopic Mass: 419.2208918
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CC)cccc3)CCN(C(=O)/C=C/c1ccncc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)C(=O)/C=C/c1ccncc1)cccc2
• InChI: InChI=1S/C25H29N3O3/c1-3-21(29)27-23-19-6-4-5-7-20(19)25(24(23)31-2)12-16-28(17-13-25)22(30)9-8-18-10-14-26-15-11-18/h4-11,14-15,23-24H,3,12-13,16-17H2,1-2H3,(H,27,29)/b9-8+/t23-,24+/m1/s1
• InChIKey: OWBHUFVDSDKGFN-RWSRHOPYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-methoxy-1'-[(2E)-3-(pyridin-4-yl)prop-2-enoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC Traditional name: N-[(2R,3R)-2-methoxy-1'-[(2E)-3-(pyridin-4-yl)prop-2-enoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• Synonyms: N-{(2R*,3R*)-2-methoxy-1'-[(2E)-3-(4-pyridinyl)-2-propenoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.365417
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9555844
• LogD (pH = 7.4): 2.0835924
• Log P: 2.085575
• Molar Refractivity: 120.2207 cm^3
• Polarizability: 46.279728 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.62
• LOG S: -5.07
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 3