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

• ChemBase编号: 827088
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1([C@H]2[C@H](CN(C(=O)COc3ccccc3)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1)COc1ccccc1
• InChI: InChI=1S/C21H26N4O3/c26-20-7-6-16-13-24(21(27)14-28-18-4-2-1-3-5-18)10-9-19(16)25(20)11-8-17-12-22-15-23-17/h1-5,12,15-16,19H,6-11,13-14H2,(H,22,23)/t16-,19+/m0/s1
• InChIKey: INMHBVOWKHIZPQ-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4052987
• LogD (pH = 7.4): 0.331715
• Log P: 0.3837204
• 摩尔折射率: 104.3284 cm^3
• 极化性: 40.487354 Å^3
• 极化表面积: 78.53 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: 0.98
• LOG S: -2.83
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6