(4aR,8aR)-7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 617061
• 分子式: C19H26ClN3O4
• 平均质量: 395.88044
• 单一同位素质量: 395.16118401
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C2)Cc1c(cc2c(c1)OCO2)Cl)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1cc2OCOc2cc1Cl)O)N(C)C
• InChI: InChI=1S/C19H26ClN3O4/c1-21(2)18(24)23-6-4-19(25)3-5-22(10-14(19)11-23)9-13-7-16-17(8-15(13)20)27-12-26-16/h7-8,14,25H,3-6,9-12H2,1-2H3/t14-,19-/m1/s1
• InChIKey: JFAYZJKYZGHQLW-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.388442
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.110246
• LogD (pH = 7.4): 0.3991072
• Log P: 0.62535536
• 摩尔折射率: 102.1351 cm^3
• 极化性: 39.858864 Å^3
• 极化表面积: 65.48 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: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.57
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 2