(4aS,8aR)-6-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 567185
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(n(C2CC2)ccc1)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cccn1C1CC1
• InChI: InChI=1S/C20H29N3O3/c1-26-13-3-11-23-17-9-12-21(14-15(17)5-8-19(23)24)20(25)18-4-2-10-22(18)16-6-7-16/h2,4,10,15-17H,3,5-9,11-14H2,1H3/t15-,17+/m0/s1
• InChIKey: UOHWIWCGPOMMPT-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(1-cyclopropylpyrrole-2-carbonyl)-1-(3-methoxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]-1-(3-methoxypropyl)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): 0.498613
• LogD (pH = 7.4): 0.4986136
• Log P: 0.49861363
• 摩尔折射率: 99.9453 cm^3
• 极化性: 38.152367 Å^3
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.36
• LOG S: -2.82
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 6