6-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 515166
• 分子式: C29H32N4O3
• 平均质量: 484.58938
• 单一同位素质量: 484.2474409
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CCC2(C(C2)C(=O)NCC2(c3ccccc3)CCCC2)CC1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1cnc2n(c1=O)cccc2)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C29H32N4O3/c34-25(31-20-29(11-5-6-12-29)21-8-2-1-3-9-21)23-18-28(23)13-16-32(17-14-28)26(35)22-19-30-24-10-4-7-15-33(24)27(22)36/h1-4,7-10,15,19,23H,5-6,11-14,16-18,20H2,(H,31,34)
• InChIKey: CTXJFUVQYQNWGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-{4-oxopyrido[1,2-a]pyrimidine-3-carbonyl}-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)carbonyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.58055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5604215
• LogD (pH = 7.4): 2.5604227
• Log P: 2.5604227
• 摩尔折射率: 138.5784 cm^3
• 极化性: 52.670414 Å^3
• 极化表面积: 82.08 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: 1
• Log P: 1.08
• LOG S: -5.84
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 5