8-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 844166
• 分子式: C17H25ClN4O3
• 平均质量: 368.8584
• 单一同位素质量: 368.16151836
• SMILES: c1(c(cn(n1)C)Cl)C(=O)N1CCC2(OC(=O)N(C2)C(CCC)C)CC1
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1nn(cc1Cl)C)C
• InChI: InChI=1S/C17H25ClN4O3/c1-4-5-12(2)22-11-17(25-16(22)24)6-8-21(9-7-17)15(23)14-13(18)10-20(3)19-14/h10,12H,4-9,11H2,1-3H3
• InChIKey: IUZXCNAHQPGKEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(4-chloro-1-methylpyrazole-3-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-3-(1-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0547025
• LogD (pH = 7.4): 2.0547028
• Log P: 2.0547028
• 摩尔折射率: 105.8249 cm^3
• 极化性: 36.304134 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.44
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4