2-methyl-7-{5-methyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}-2,7-diazaspiro[4.4]nonane

• ChemBase编号: 389528
• 分子式: C21H24N6OS
• 平均质量: 408.51986
• 单一同位素质量: 408.17323042
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)C)C(=O)N1CC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(C2)C(=O)c1cnn(c1C)c1nccc(n1)c1cccs1
• InChI: InChI=1S/C21H24N6OS/c1-15-16(19(28)26-10-7-21(14-26)6-9-25(2)13-21)12-23-27(15)20-22-8-5-17(24-20)18-4-3-11-29-18/h3-5,8,11-12H,6-7,9-10,13-14H2,1-2H3
• InChIKey: JCAMFKIDMPOODR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-{5-methyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}-2,7-diazaspiro[4.4]nonane
• IUPAC传统名: 2-methyl-7-{5-methyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carbonyl}-2,7-diazaspiro[4.4]nonane
• 别名: 2-methyl-7-({5-methyl-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-2,7-diazaspiro[4.4]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.93269473
• LogD (pH = 7.4): 0.69676054
• Log P: 2.225331
• 摩尔折射率: 114.8862 cm^3
• 极化性: 43.97727 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.22
• LOG S: -4.14
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3