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

• ChemBase编号: 475230
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(n(C2CC2)ccc1)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCc2nc[nH]c2)CC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)C(=O)c1cccn1C1CC1
• InChI: InChI=1S/C21H27N5O2/c27-20-6-3-15-13-24(21(28)19-2-1-9-25(19)17-4-5-17)10-8-18(15)26(20)11-7-16-12-22-14-23-16/h1-2,9,12,14-15,17-18H,3-8,10-11,13H2,(H,22,23)/t15-,18+/m0/s1
• InChIKey: AHBOLAZJIDQNNL-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.37890217
• LogD (pH = 7.4): 0.35811168
• Log P: 0.41011712
• 摩尔折射率: 105.781 cm^3
• 极化性: 40.184753 Å^3
• 极化表面积: 74.23 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: -0.77
• LOG S: -2.63
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 5