3-methyl-8-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 519128
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C17H21N5O3/c1-12-13(22-9-4-7-18-15(22)19-12)14(23)21-8-3-5-17(6-10-21)11-20(2)16(24)25-17/h4,7,9H,3,5-6,8,10-11H2,1-2H3
• InChIKey: WDTMFUGCDCOIGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7008191
• LogD (pH = 7.4): -0.7007443
• Log P: -0.7007433
• 摩尔折射率: 92.0415 cm^3
• 极化性: 34.114574 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.11
• LOG S: -3.11
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 1