(4aS,8aR)-1-butyl-6-[1-(1H-imidazol-1-ylmethyl)cyclopropanecarbonyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 331207
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCC)CC2)(CC1)Cn1cncc1
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)C1(CC1)Cn1cncc1
• InChI: InChI=1S/C20H30N4O2/c1-2-3-10-24-17-6-11-23(13-16(17)4-5-18(24)25)19(26)20(7-8-20)14-22-12-9-21-15-22/h9,12,15-17H,2-8,10-11,13-14H2,1H3/t16-,17+/m0/s1
• InChIKey: JINUAFYKPNTYOU-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-butyl-6-[1-(1H-imidazol-1-ylmethyl)cyclopropanecarbonyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-butyl-6-[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-butyl-6-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]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): 0.3863478
• LogD (pH = 7.4): 0.8506551
• Log P: 0.9182964
• 摩尔折射率: 99.8184 cm^3
• 极化性: 38.690895 Å^3
• 极化表面积: 58.44 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: 1.3
• LOG S: -2.92
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6