7-(cyclopropylmethyl)-2-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 535083
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CC2(C(=O)N(CC3CC3)CCC2)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1)C)C
• InChI: InChI=1S/C21H32N4O2/c1-15(2)11-17-12-18(23(3)22-17)19(26)25-10-8-21(14-25)7-4-9-24(20(21)27)13-16-5-6-16/h12,15-16H,4-11,13-14H2,1-3H3
• InChIKey: MZBMHJIPYFLRPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(3-isobutyl-1-methyl-1H-pyrazol-5-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): 1.9149936
• LogD (pH = 7.4): 1.9150784
• Log P: 1.9150795
• 摩尔折射率: 116.6336 cm^3
• 极化性: 40.158493 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: 1.02
• LOG S: -2.79
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5