(4aR,8aR)-7-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 442616
• 分子式: C21H29FN4O2
• 平均质量: 388.4789632
• 单一同位素质量: 388.22745441
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1C[C@H]2[C@](CCN(C(=O)N(C)C)C2)(CC1)O
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N(C)C)O
• InChI: InChI=1S/C21H29FN4O2/c1-23(2)20(27)26-9-7-21(28)6-8-25(12-16(21)13-26)14-18-11-15-10-17(22)4-5-19(15)24(18)3/h4-5,10-11,16,28H,6-9,12-14H2,1-3H3/t16-,21-/m1/s1
• InChIKey: YWQVRNFQICEFEF-IIBYNOLFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.38844
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8637661
• LogD (pH = 7.4): -0.0896616
• Log P: 0.7832184
• 摩尔折射率: 107.6405 cm^3
• 极化性: 42.07252 Å^3
• 极化表面积: 51.95 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: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.4
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 2