1-[(2R,3R)-1'-(cyclopropylmethyl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1,4-diazepan-5-one

• ChemBase ID: 620379
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCC(=O)NCC1)O)CCN(CC1CC1)CC2
• Canonical SMILES: O=C1NCCN(CC1)[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)CC1CC1
• InChI: InChI=1S/C22H31N3O2/c26-19-7-11-25(14-10-23-19)20-17-3-1-2-4-18(17)22(21(20)27)8-12-24(13-9-22)15-16-5-6-16/h1-4,16,20-21,27H,5-15H2,(H,23,26)/t20-,21+/m1/s1
• InChIKey: JJDHLZIERITCGJ-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R)-1'-(cyclopropylmethyl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[(2R,3R)-1'-(cyclopropylmethyl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1,4-diazepan-5-one
• Synonyms: 1-[(2R*,3R*)-1'-(cyclopropylmethyl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.808793
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.000808
• LogD (pH = 7.4): -1.8918786
• Log P: 1.1108224
• Molar Refractivity: 106.4135 cm^3
• Polarizability: 41.674133 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.36
• LOG S: -3.06
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 3