(4aS,8aR)-6-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 737624
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CC(C)C)CC1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CC(C)C
• InChI: InChI=1S/C21H33N3O2/c1-6-23-15(4)11-18(16(23)5)21(26)22-10-9-19-17(13-22)7-8-20(25)24(19)12-14(2)3/h11,14,17,19H,6-10,12-13H2,1-5H3/t17-,19+/m0/s1
• InChIKey: KEEILGQLJIKOTN-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-1-(2-methylpropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-1-isobutyloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1002965
• LogD (pH = 7.4): 2.1002975
• Log P: 2.1002975
• 摩尔折射率: 105.7399 cm^3
• 极化性: 39.852783 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.85
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4