[(4aS,8aR)-6-(6-chloro-2-methylquinoline-4-carbonyl)-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 548788
• 分子式: C20H24ClN3O2
• 平均质量: 373.87646
• 单一同位素质量: 373.1557047
• SMILES: C(=O)(N1C[C@@]2([C@@H](CC1)NCCC2)CO)c1c2c(nc(c1)C)ccc(c2)Cl
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1cc(C)nc2c1cc(Cl)cc2
• InChI: InChI=1S/C20H24ClN3O2/c1-13-9-16(15-10-14(21)3-4-17(15)23-13)19(26)24-8-5-18-20(11-24,12-25)6-2-7-22-18/h3-4,9-10,18,22,25H,2,5-8,11-12H2,1H3/t18-,20-/m1/s1
• InChIKey: IHDFCQPWVNPJJU-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-6-(6-chloro-2-methylquinoline-4-carbonyl)-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-6-(6-chloro-2-methylquinoline-4-carbonyl)-octahydro-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-6-[(6-chloro-2-methylquinolin-4-yl)carbonyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.02317
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7324592
• LogD (pH = 7.4): -0.8356085
• Log P: 1.4700058
• 摩尔折射率: 101.8072 cm^3
• 极化性: 40.66499 Å^3
• 极化表面积: 65.46 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: 1.4
• LOG S: -3.12
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2