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

• ChemBase编号: 571852
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cnc(nc1)C(C)C)CCC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C20H30N4O/c1-15(2)19-21-10-16(11-22-19)12-23-9-3-7-20(13-23)8-6-18(25)24(14-20)17-4-5-17/h10-11,15,17H,3-9,12-14H2,1-2H3
• InChIKey: ZMXSBTDSVIJDBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.08616291
• LogD (pH = 7.4): 1.6574969
• Log P: 2.2220328
• 摩尔折射率: 99.3101 cm^3
• 极化性: 38.47094 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.6
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4