(4aS,8aR)-6-[2-(3,4-dimethylphenyl)acetyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 507251
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3cc(c(cc3)C)C)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H31N3O2/c1-15-4-5-17(12-16(15)2)13-21(26)23-10-8-19-18(14-23)6-7-20(25)24(19)11-9-22-3/h4-5,12,18-19,22H,6-11,13-14H2,1-3H3/t18-,19+/m0/s1
• InChIKey: SRPMVRGTFXSAPZ-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7416089
• LogD (pH = 7.4): -0.6902708
• Log P: 1.4391083
• 摩尔折射率: 104.1504 cm^3
• 极化性: 40.280487 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.62
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5