N-[(2R,3R)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase ID: 537782
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OCC)NC(=O)CCCn1ncnc1
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CCCn2cncn2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C21H29N5O2/c1-2-28-20-19(25-18(27)8-5-13-26-15-23-14-24-26)16-6-3-4-7-17(16)21(20)9-11-22-12-10-21/h3-4,6-7,14-15,19-20,22H,2,5,8-13H2,1H3,(H,25,27)/t19-,20+/m1/s1
• InChIKey: NYWGUDAATKTDHW-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC Traditional name: N-[(2R,3R)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-4-(1,2,4-triazol-1-yl)butanamide
• Synonyms: N-[(2R*,3R*)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-4-(1H-1,2,4-triazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.212811
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.287667
• LogD (pH = 7.4): -1.5873556
• Log P: 0.93173456
• Molar Refractivity: 119.548 cm^3
• Polarizability: 41.75436 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.42
• LOG S: -3.21
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 7