(4aS,8aS)-2-[2-(2-methoxy-4-methylphenoxy)ethyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 580792
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: [C@@]12([C@H](CN(CC1)CCOc1c(cc(cc1)C)OC)CNCC2)O
• Canonical SMILES: COc1cc(C)ccc1OCCN1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C18H28N2O3/c1-14-3-4-16(17(11-14)22-2)23-10-9-20-8-6-18(21)5-7-19-12-15(18)13-20/h3-4,11,15,19,21H,5-10,12-13H2,1-2H3/t15-,18-/m0/s1
• InChIKey: XVGGIKCSZDBOBQ-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-[2-(2-methoxy-4-methylphenoxy)ethyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-[2-(2-methoxy-4-methylphenoxy)ethyl]-octahydro-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-[2-(2-methoxy-4-methylphenoxy)ethyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.39124
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8121636
• LogD (pH = 7.4): -1.5903348
• Log P: 0.949655
• 摩尔折射率: 90.9714 cm^3
• 极化性: 35.91778 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.55
• LOG S: -1.85
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 5