2-(2-cyclopropylpyrimidine-5-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 749872
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2cnc(nc2)C2CC2)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C17H22N4O2/c1-20-7-2-5-17(16(20)23)6-8-21(11-17)15(22)13-9-18-14(19-10-13)12-3-4-12/h9-10,12H,2-8,11H2,1H3
• InChIKey: HWQCXFYOEJXOTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-cyclopropylpyrimidine-5-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2-cyclopropylpyrimidine-5-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2-cyclopropyl-5-pyrimidinyl)carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.52395564
• LogD (pH = 7.4): 0.5239626
• Log P: 0.52396274
• 摩尔折射率: 86.2306 cm^3
• 极化性: 32.45549 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: -0.86
• LOG S: -2.07
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2