(3R,4S)-4-(4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1,4-diazepan-1-yl)oxolan-3-ol

• ChemBase编号: 394911
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: c1(C(=O)N2CCN([C@@H]3[C@@H](O)COC3)CCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C19H27N3O4/c1-25-18-14(10-13-4-2-5-15(13)20-18)19(24)22-7-3-6-21(8-9-22)16-11-26-12-17(16)23/h10,16-17,23H,2-9,11-12H2,1H3/t16-,17-/m0/s1
• InChIKey: PRMYAQSUGHRTKM-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1,4-diazepan-1-yl)oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-(4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1,4-diazepan-1-yl)oxolan-3-ol
• 别名: (3R*,4S*)-4-{4-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-1,4-diazepan-1-yl}tetrahydro-3-furanol

理论计算性质

JChem

• Acid pKa: 13.744322
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0717183
• LogD (pH = 7.4): 0.32831886
• Log P: 0.48996457
• 摩尔折射率: 97.6297 cm^3
• 极化性: 37.42763 Å^3
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.24
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 3