8-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 331355
• 分子式: C15H21ClN4O3
• 平均质量: 340.80524
• 单一同位素质量: 340.13021823
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C15H21ClN4O3/c1-10-11(16)12(17-19(10)3)13(21)20-7-4-5-15(6-8-20)9-18(2)14(22)23-15/h4-9H2,1-3H3
• InChIKey: MTWASTHWACSEQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-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): 1.0311519
• LogD (pH = 7.4): 1.0311526
• Log P: 1.0311527
• 摩尔折射率: 97.3268 cm^3
• 极化性: 32.578365 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.06
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 1