(4aS,8aR)-1-[3-(1H-imidazol-1-yl)propyl]-6-(1-methyl-1H-pyrrole-2-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 667672
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCCn2cncc2)CC1)c1n(ccc1)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCCn1cncc1)CCN(C2)C(=O)c1cccn1C
• InChI: InChI=1S/C20H27N5O2/c1-22-9-2-4-18(22)20(27)24-12-7-17-16(14-24)5-6-19(26)25(17)11-3-10-23-13-8-21-15-23/h2,4,8-9,13,15-17H,3,5-7,10-12,14H2,1H3/t16-,17+/m0/s1
• InChIKey: UPJNQMSORDYLHQ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[3-(1H-imidazol-1-yl)propyl]-6-(1-methyl-1H-pyrrole-2-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[3-(imidazol-1-yl)propyl]-6-(1-methylpyrrole-2-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[3-(1H-imidazol-1-yl)propyl]-6-[(1-methyl-1H-pyrrol-2-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5458851
• LogD (pH = 7.4): -0.0817137
• Log P: -0.013048499
• 摩尔折射率: 103.6311 cm^3
• 极化性: 39.070545 Å^3
• 极化表面积: 63.37 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: 0
• Log P: -0.75
• LOG S: -2.56
• 极化表面积: 63.37 Å^2
• 可自由旋转的化学键: 5