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

• ChemBase编号: 524146
• 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)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C20H30N4O2/c1-2-11-24-17(7-10-21-24)19(26)22-12-3-8-20(14-22)9-6-18(25)23(15-20)13-16-4-5-16/h7,10,16H,2-6,8-9,11-15H2,1H3
• InChIKey: NXLHEIBSBAUTJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-(1-propyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-(2-propylpyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-[(1-propyl-1H-pyrazol-5-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): 1.3194435
• LogD (pH = 7.4): 1.3194577
• Log P: 1.3194579
• 摩尔折射率: 111.9334 cm^3
• 极化性: 38.40024 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: 0.47
• LOG S: -2.21
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5