2-cyclopropyl-8-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 416342
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cnc(nc1)COC)CCC2)C1CC1
• Canonical SMILES: COCc1ncc(cn1)CN1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C19H28N4O2/c1-25-12-17-20-9-15(10-21-17)11-22-8-2-6-19(13-22)7-5-18(24)23(14-19)16-3-4-16/h9-10,16H,2-8,11-14H2,1H3
• InChIKey: XZQCCQBCBNDOLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-{[2-(methoxymethyl)-5-pyrimidinyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4114834
• LogD (pH = 7.4): 0.30876786
• Log P: 0.80683154
• 摩尔折射率: 96.5621 cm^3
• 极化性: 37.40271 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.02
• LOG S: -3.04
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5