(4aS,8aS)-2-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 837951
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(C(=O)N2C[C@H]3[C@@](CC2)(CCNC3)O)cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C19H26N2O3/c1-24-17-10-14-4-2-3-13(14)9-16(17)18(22)21-8-6-19(23)5-7-20-11-15(19)12-21/h9-10,15,20,23H,2-8,11-12H2,1H3/t15-,19-/m0/s1
• InChIKey: KHNQLTKLXVHYAJ-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-octahydro-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)carbonyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.389514
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3068066
• LogD (pH = 7.4): -1.2999552
• Log P: 0.8809383
• 摩尔折射率: 93.2009 cm^3
• 极化性: 35.74574 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 1.36
• LOG S: -2.77
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2