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

• ChemBase编号: 342823
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CC3CC3)CCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C21H32N4O2/c1-3-10-25-16(2)18(12-22-25)20(27)23-11-4-8-21(14-23)9-7-19(26)24(15-21)13-17-5-6-17/h12,17H,3-11,13-15H2,1-2H3
• InChIKey: ZAWWALOEGOXZIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-(5-methyl-1-propylpyrazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-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): 1.5989736
• LogD (pH = 7.4): 1.5990175
• Log P: 1.5990181
• 摩尔折射率: 117.2056 cm^3
• 极化性: 40.158916 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.24
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5