(4aS,8aR)-6-[2-(4-chlorophenoxy)ethyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 838909
• 分子式: C19H28ClN3O2
• 平均质量: 365.89752
• 单一同位素质量: 365.18700483
• SMILES: N1([C@H]2[C@H](CN(CC2)CCOc2ccc(Cl)cc2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)CCOc1ccc(cc1)Cl
• InChI: InChI=1S/C19H28ClN3O2/c1-21-9-11-23-18-8-10-22(14-15(18)2-7-19(23)24)12-13-25-17-5-3-16(20)4-6-17/h3-6,15,18,21H,2,7-14H2,1H3/t15-,18+/m0/s1
• InChIKey: ZKEJFNOKRPPUIV-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-(4-chlorophenoxy)ethyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[2-(4-chlorophenoxy)ethyl]-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[2-(4-chlorophenoxy)ethyl]-1-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.5979996
• LogD (pH = 7.4): -1.8376143
• Log P: 1.5991256
• 摩尔折射率: 100.4319 cm^3
• 极化性: 39.609547 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.07
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7