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

• ChemBase编号: 617760
• 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)C)C(=O)N1CC2(CN(C(=O)CC2)CC2CC2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCCN(C2)C(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C19H26N4O3/c1-13-20-9-15(17(25)21-13)18(26)22-8-2-6-19(11-22)7-5-16(24)23(12-19)10-14-3-4-14/h9,14H,2-8,10-12H2,1H3,(H,20,21,25)
• InChIKey: BVFSIBIOBHDQPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-(2-methyl-4-oxo-3H-pyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-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): -0.46052524
• LogD (pH = 7.4): -0.46970385
• Log P: -0.46040326
• 摩尔折射率: 95.9897 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