7-(2-methyl-4-phenylpyrimidine-5-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 720242
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(C(=O)N2CC3(OC(=O)NC3)CCC2)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1cnc(nc1c1ccccc1)C
• InChI: InChI=1S/C19H20N4O3/c1-13-20-10-15(16(22-13)14-6-3-2-4-7-14)17(24)23-9-5-8-19(12-23)11-21-18(25)26-19/h2-4,6-7,10H,5,8-9,11-12H2,1H3,(H,21,25)
• InChIKey: CINPPPAYYPJDKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methyl-4-phenylpyrimidine-5-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-(2-methyl-4-phenylpyrimidine-5-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(2-methyl-4-phenyl-5-pyrimidinyl)carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.534864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6005527
• LogD (pH = 7.4): 1.6007087
• Log P: 1.6007137
• 摩尔折射率: 95.1317 cm^3
• 极化性: 37.43126 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.15
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 2