[(4aS,8aR)-6-[2-(morpholin-4-yl)benzoyl]-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 469410
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(c1c(N2CCOCC2)cccc1)N1C[C@@]2([C@@H](CC1)NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C20H29N3O3/c24-15-20-7-3-8-21-18(20)6-9-23(14-20)19(25)16-4-1-2-5-17(16)22-10-12-26-13-11-22/h1-2,4-5,18,21,24H,3,6-15H2/t18-,20-/m1/s1
• InChIKey: UPHPWUDNKMMLAY-UYAOXDASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.02317
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7355042
• LogD (pH = 7.4): -1.8391285
• Log P: 0.4664796
• 摩尔折射率: 101.9927 cm^3
• 极化性: 38.900223 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.85
• LOG S: -2.4
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3