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

• ChemBase编号: 792105
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: N1([C@H]2[C@H](CN(Cc3n(ccn3)C(C)C)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)Cc1nccn1C(C)C
• InChI: InChI=1S/C20H30N6O/c1-15(2)25-10-7-22-19(25)13-24-8-6-18-16(12-24)3-4-20(27)26(18)9-5-17-11-21-14-23-17/h7,10-11,14-16,18H,3-6,8-9,12-13H2,1-2H3,(H,21,23)/t16-,18+/m0/s1
• InChIKey: XEQSKDWFYXADHE-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3125627
• LogD (pH = 7.4): -0.05624334
• Log P: 0.31615108
• 摩尔折射率: 105.0536 cm^3
• 极化性: 40.529846 Å^3
• 极化表面积: 70.05 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: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.67
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6