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

• ChemBase编号: 325841
• 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)CC3CC3)CCC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C20H30N4O2/c1-2-4-17-16(11-21-22-17)19(26)23-10-3-8-20(13-23)9-7-18(25)24(14-20)12-15-5-6-15/h11,15H,2-10,12-14H2,1H3,(H,21,22)
• InChIKey: IAUWWVUWZLZOCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-(3-propyl-1H-pyrazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-(3-propyl-1H-pyrazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 11.47007
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6727746
• LogD (pH = 7.4): 1.6728864
• Log P: 1.672925
• 摩尔折射率: 101.3867 cm^3
• 极化性: 38.39915 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.7
• LOG S: -3.27
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5