2-cyclopropyl-8-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 585637
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)C3CC3)CCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C20H30N4O2/c1-3-10-24-15(2)17(12-21-24)19(26)22-11-4-8-20(13-22)9-7-18(25)23(14-20)16-5-6-16/h12,16H,3-11,13-14H2,1-2H3
• InChIKey: OYKPYNBXGUYJTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-(5-methyl-1-propylpyrazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-2,8-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): 1.283961
• LogD (pH = 7.4): 1.2840048
• Log P: 1.2840053
• 摩尔折射率: 112.4748 cm^3
• 极化性: 38.32186 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.69
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4