(4aR,8aR)-2-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 436894
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(nc2c(n1C)cccc2)CN1C[C@H]2[C@](CCN(C(=O)N3CCCC3)C2)(CC1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1nc2c(n1C)cccc2)O)N1CCCC1
• InChI: InChI=1S/C22H31N5O2/c1-24-19-7-3-2-6-18(19)23-20(24)16-25-12-8-22(29)9-13-27(15-17(22)14-25)21(28)26-10-4-5-11-26/h2-3,6-7,17,29H,4-5,8-16H2,1H3/t17-,22-/m1/s1
• InChIKey: CCOQGVZBXXUAPU-VGOFRKELSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3517922
• LogD (pH = 7.4): 0.15827179
• Log P: 0.3869754
• 摩尔折射率: 112.2386 cm^3
• 极化性: 44.488064 Å^3
• 极化表面积: 64.84 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: 2.07
• LOG S: -3.87
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 2