(4aR,8aR)-7-[4-(4-fluorophenyl)-4-oxobutyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 741472
• 分子式: C21H30FN3O3
• 平均质量: 391.4796032
• 单一同位素质量: 391.22712006
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C2)CCCC(=O)c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCCN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N(C)C)O
• InChI: InChI=1S/C21H30FN3O3/c1-23(2)20(27)25-13-10-21(28)9-12-24(14-17(21)15-25)11-3-4-19(26)16-5-7-18(22)8-6-16/h5-8,17,28H,3-4,9-15H2,1-2H3/t17-,21-/m1/s1
• InChIKey: IMRVPODDNVBGBM-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-7-[4-(4-fluorophenyl)-4-oxobutyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-7-[4-(4-fluorophenyl)-4-oxobutyl]-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-7-[4-(4-fluorophenyl)-4-oxobutyl]-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.384233
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0622625
• LogD (pH = 7.4): -0.288128
• Log P: 0.57420236
• 摩尔折射率: 106.5233 cm^3
• 极化性: 40.727283 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.19
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5