8-(2-cyclopropylpyrimidine-5-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 539635
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: C(=O)(N1CCC2(CN(C(=O)C2)C)CC1)c1cnc(nc1)C1CC1
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)C(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C17H22N4O2/c1-20-11-17(8-14(20)22)4-6-21(7-5-17)16(23)13-9-18-15(19-10-13)12-2-3-12/h9-10,12H,2-8,11H2,1H3
• InChIKey: DSIFPZSTSUUZCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-cyclopropylpyrimidine-5-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(2-cyclopropylpyrimidine-5-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(2-cyclopropyl-5-pyrimidinyl)carbonyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.066494286
• LogD (pH = 7.4): 0.06650119
• Log P: 0.066501275
• 摩尔折射率: 86.1788 cm^3
• 极化性: 32.455498 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.95
• LOG S: -1.99
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2