2-cyclopentyl-8-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 457178
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CC2(CN(C(=O)CC2)C2CCCC2)CCC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCCN(C2)C(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C20H28N4O3/c1-14-21-11-16(18(26)22-14)19(27)23-10-4-8-20(12-23)9-7-17(25)24(13-20)15-5-2-3-6-15/h11,15H,2-10,12-13H2,1H3,(H,21,22,26)
• InChIKey: XDKOOGNKVYSWGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-8-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-8-(2-methyl-4-oxo-3H-pyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-8-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.01082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11359955
• LogD (pH = 7.4): 0.104420744
• Log P: 0.113721326
• 摩尔折射率: 100.4609 cm^3
• 极化性: 38.801003 Å^3
• 极化表面积: 82.08 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: 4
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.36
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2