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

• ChemBase编号: 567778
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1([C@H]2[C@H](CN(CC2)CCOc2c(OC)cccc2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)CCOc1ccccc1OC
• InChI: InChI=1S/C20H31N3O3/c1-21-10-12-23-17-9-11-22(15-16(17)7-8-20(23)24)13-14-26-19-6-4-3-5-18(19)25-2/h3-6,16-17,21H,7-15H2,1-2H3/t16-,17+/m0/s1
• InChIKey: PFKILJOSMUQNDD-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.235023
• LogD (pH = 7.4): -2.4359922
• Log P: 0.8374097
• 摩尔折射率: 102.0903 cm^3
• 极化性: 40.268444 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.31
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8