8-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 432059
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC2(CC1)CN(C(=O)O2)C)CC(C)C
• InChI: InChI=1S/C19H30N4O3/c1-5-23-16(12-15(20-23)11-14(2)3)17(24)22-9-6-7-19(8-10-22)13-21(4)18(25)26-19/h12,14H,5-11,13H2,1-4H3
• InChIKey: VNALEWGAVODQGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6819199
• LogD (pH = 7.4): 1.6819983
• Log P: 1.6819992
• 摩尔折射率: 110.7384 cm^3
• 极化性: 37.923214 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: 0.92
• LOG S: -2.63
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4