(4aR,8aR)-2-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 402742
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(nc(n2c1cccc2)C)CN1C[C@H]2[C@](CCN(C(=O)N3CCCC3)C2)(CC1)O
• Canonical SMILES: O=C(N1CCCC1)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1nc(n2c1cccc2)C)O
• InChI: InChI=1S/C22H31N5O2/c1-17-23-19(20-6-2-3-11-27(17)20)16-24-12-7-22(29)8-13-26(15-18(22)14-24)21(28)25-9-4-5-10-25/h2-3,6,11,18,29H,4-5,7-10,12-16H2,1H3/t18-,22-/m1/s1
• InChIKey: BKDOZZOVERWJPS-XMSQKQJNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-7-(pyrrolidine-1-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]-7-(pyrrolidin-1-ylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4925578
• LogD (pH = 7.4): -1.192493
• Log P: -0.5534288
• 摩尔折射率: 113.3016 cm^3
• 极化性: 43.804024 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.71
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 2