1-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]-2-(3-chloro-4-hydroxyphenyl)ethan-1-one

• ChemBase编号: 652275
• 分子式: C17H23ClN2O3
• 平均质量: 338.82912
• 单一同位素质量: 338.13972029
• SMILES: [C@]12(CN(C(=O)Cc3cc(c(cc3)O)Cl)CC[C@H]1NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C17H23ClN2O3/c18-13-8-12(2-3-14(13)22)9-16(23)20-7-4-15-17(10-20,11-21)5-1-6-19-15/h2-3,8,15,19,21-22H,1,4-7,9-11H2/t15-,17-/m1/s1
• InChIKey: HMBNLZPQFVMGLR-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]-2-(3-chloro-4-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(4aS,8aR)-4a-(hydroxymethyl)-octahydro-1,6-naphthyridin-6-yl]-2-(3-chloro-4-hydroxyphenyl)ethanone
• 别名: 2-chloro-4-{2-[(4aS*,8aR*)-4a-(hydroxymethyl)octahydro-1,6-naphthyridin-6(2H)-yl]-2-oxoethyl}phenol

理论计算性质

Provided by Chembridge

• LOG S: -1.96
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 3
• Log P: 1.02

JChem

• 摩尔折射率: 89.3267 cm^3
• 极化性: 34.998436 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 7.9267845
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.1809947
• LogD (pH = 7.4): -0.8081384
• Log P: -0.270515