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

• ChemBase编号: 737200
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C2)Cc1c(cc2c(c1)CCC2)OCC)O
• Canonical SMILES: CCOc1cc2CCCc2cc1CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N(C)C)O
• InChI: InChI=1S/C23H35N3O3/c1-4-29-21-13-18-7-5-6-17(18)12-19(21)14-25-10-8-23(28)9-11-26(16-20(23)15-25)22(27)24(2)3/h12-13,20,28H,4-11,14-16H2,1-3H3/t20-,23-/m1/s1
• InChIKey: ZCRCOWNYBOFDIU-NFBKMPQASA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-7-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-7-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-7-[(6-ethoxy-2,3-dihydro-1H-inden-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.98214984
• LogD (pH = 7.4): 0.7910753
• Log P: 1.6048995
• 摩尔折射率: 115.6564 cm^3
• 极化性: 44.456215 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.44
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4