7-(cyclopropylmethyl)-2-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 764615
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC4CC4)CCC3)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C20H30N4O2/c1-3-9-24-15(2)17(12-21-24)18(25)23-11-8-20(14-23)7-4-10-22(19(20)26)13-16-5-6-16/h12,16H,3-11,13-14H2,1-2H3
• InChIKey: FWTWHIKKARZDSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(5-methyl-1-propylpyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.510431
• LogD (pH = 7.4): 1.5104758
• Log P: 1.5104762
• 摩尔折射率: 112.8104 cm^3
• 极化性: 38.321857 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: 1.29
• LOG S: -2.92
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5