N-(1-methyl-1H-pyrazol-3-yl)-2-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}acetamide

• ChemBase编号: 760167
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n1c(ccn1C)NC(=O)CN1CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)CC(=O)Nc1ccn(n1)C)c1ccccc1
• InChI: InChI=1S/C22H31N5O/c1-25-15-19(18-6-4-3-5-7-18)14-22(17-25)9-12-27(13-10-22)16-21(28)23-20-8-11-26(2)24-20/h3-8,11,19H,9-10,12-17H2,1-2H3,(H,23,24,28)
• InChIKey: QMQSOYRYGZUIJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-pyrazol-3-yl)-2-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}acetamide
• IUPAC传统名: 2-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-N-(1-methylpyrazol-3-yl)acetamide
• 别名: 2-(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)-N-(1-methyl-1H-pyrazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.401097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3043978
• LogD (pH = 7.4): 0.1312882
• Log P: 2.3024948
• 摩尔折射率: 125.6701 cm^3
• 极化性: 43.309837 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 3.02
• LOG S: -4.56
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4