(4aS,8aR)-6-(2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 381873
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCC)CC1
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C19H26N4O3/c1-2-8-23-15-7-9-22(11-13(15)5-6-16(23)24)19(26)14-10-20-17(12-3-4-12)21-18(14)25/h10,12-13,15H,2-9,11H2,1H3,(H,20,21,25)/t13-,15+/m0/s1
• InChIKey: WZQLNYZAYRZBDS-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2-cyclopropyl-4-oxo-3H-pyrimidine-5-carbonyl)-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(2-cyclopropyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.947186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09717903
• LogD (pH = 7.4): -0.10778498
• Log P: -0.09703947
• 摩尔折射率: 96.0738 cm^3
• 极化性: 36.96732 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.14
• LOG S: -3.0
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4