2-(cyclopropylmethyl)-9-(1-methyl-1H-pyrazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 537693
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC3CC3)CC2)n(ncc1)C
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCN(CC2)C(=O)c1ccnn1C
• InChI: InChI=1S/C18H26N4O2/c1-20-15(5-9-19-20)17(24)21-10-7-18(8-11-21)6-4-16(23)22(13-18)12-14-2-3-14/h5,9,14H,2-4,6-8,10-13H2,1H3
• InChIKey: DWHIZODXRBJJIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-(1-methyl-1H-pyrazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-(2-methylpyrazole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.28420466
• LogD (pH = 7.4): 0.28421983
• Log P: 0.28422004
• 摩尔折射率: 102.8148 cm^3
• 极化性: 34.72842 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: -0.72
• LOG S: -2.31
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3