8-(4-methyl-2-phenylpyrimidine-5-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 523280
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C(=O)N2CCC3(OC(=O)NC3)CCC2)c(nc(nc1)c1ccccc1)C
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1cnc(nc1C)c1ccccc1
• InChI: InChI=1S/C20H22N4O3/c1-14-16(12-21-17(23-14)15-6-3-2-4-7-15)18(25)24-10-5-8-20(9-11-24)13-22-19(26)27-20/h2-4,6-7,12H,5,8-11,13H2,1H3,(H,22,26)
• InChIKey: TZSSRFLVRJAVBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-methyl-2-phenylpyrimidine-5-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-(4-methyl-2-phenylpyrimidine-5-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(4-methyl-2-phenyl-5-pyrimidinyl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.683234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6737299
• LogD (pH = 7.4): 1.6737666
• Log P: 1.6737691
• 摩尔折射率: 110.6111 cm^3
• 极化性: 38.603344 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: 1.39
• LOG S: -3.06
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 2