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

• ChemBase编号: 677263
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1([C@H]2[C@H](CN(CC2)CCOc2c(cc(cc2)C)C)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)CCOc1ccc(cc1C)C
• InChI: InChI=1S/C21H33N3O2/c1-16-4-6-20(17(2)14-16)26-13-12-23-10-8-19-18(15-23)5-7-21(25)24(19)11-9-22-3/h4,6,14,18-19,22H,5,7-13,15H2,1-3H3/t18-,19+/m0/s1
• InChIKey: SXTPNGOCVZTVBE-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-(2,4-dimethylphenoxy)ethyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[2-(2,4-dimethylphenoxy)ethyl]-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[2-(2,4-dimethylphenoxy)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): -4.243165
• LogD (pH = 7.4): -1.5148737
• Log P: 2.0219238
• 摩尔折射率: 105.7095 cm^3
• 极化性: 41.2819 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: 2.82
• LOG S: -4.23
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7