(4aS,8aS)-2-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 711955
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(C(=O)N2C[C@H]3[C@@](CC2)(CCNC3)O)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C18H25N3O3/c1-24-16-14(9-12-3-2-4-15(12)20-16)17(22)21-8-6-18(23)5-7-19-10-13(18)11-21/h9,13,19,23H,2-8,10-11H2,1H3/t13-,18-/m0/s1
• InChIKey: GKPJJWMBGQXNJK-UGSOOPFHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-octahydro-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.389514
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0566375
• LogD (pH = 7.4): -2.0492609
• Log P: 0.13163938
• 摩尔折射率: 90.9337 cm^3
• 极化性: 34.87323 Å^3
• 极化表面积: 74.69 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: 2
• Log P: 0.88
• LOG S: -2.37
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 2