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

• ChemBase编号: 377171
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3ccc(n4cncc4)cc3)CC2)CCC1=O)CCC1CCCCC1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1CCC1CCCCC1)CCN(C2)C(=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C26H34N4O2/c31-25-11-8-22-18-28(15-13-24(22)30(25)16-12-20-4-2-1-3-5-20)26(32)21-6-9-23(10-7-21)29-17-14-27-19-29/h6-7,9-10,14,17,19-20,22,24H,1-5,8,11-13,15-16,18H2/t22-,24+/m1/s1
• InChIKey: XYQQPGKRRUBOJZ-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(2-cyclohexylethyl)-6-[4-(1H-imidazol-1-yl)benzoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-(2-cyclohexylethyl)-6-[4-(imidazol-1-yl)benzoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(2-cyclohexylethyl)-6-[4-(1H-imidazol-1-yl)benzoyl]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): 2.5652275
• LogD (pH = 7.4): 3.0080175
• Log P: 3.0405662
• 摩尔折射率: 135.6636 cm^3
• 极化性: 48.732944 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 3.6
• LOG S: -5.1
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5