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

• ChemBase编号: 534421
• 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)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)c2cnc([nH]c2=O)C2CC2)CCC1=O
• InChI: InChI=1S/C19H26N4O3/c1-2-22-11-19(8-6-15(22)24)7-3-9-23(12-19)18(26)14-10-20-16(13-4-5-13)21-17(14)25/h10,13H,2-9,11-12H2,1H3,(H,20,21,25)
• InChIKey: KLPMAYJXEOENHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.947184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10451596
• LogD (pH = 7.4): -0.11512194
• Log P: -0.10437637
• 摩尔折射率: 96.1955 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.75
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3