(4aS,8aR)-6-(cyclopropylmethyl)-1-[2-(1H-imidazol-4-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 551259
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: N1([C@H]2[C@H](CN(CC3CC3)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)CC1CC1
• InChI: InChI=1S/C17H26N4O/c22-17-4-3-14-11-20(10-13-1-2-13)7-6-16(14)21(17)8-5-15-9-18-12-19-15/h9,12-14,16H,1-8,10-11H2,(H,18,19)/t14-,16+/m0/s1
• InChIKey: PYIFYMRYKNDFHT-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101993
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.7928255
• LogD (pH = 7.4): -1.9192672
• Log P: 0.42049977
• 摩尔折射率: 86.0371 cm^3
• 极化性: 33.472218 Å^3
• 极化表面积: 52.23 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: 1.13
• LOG S: -2.37
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5