8-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 586190
• 分子式: C16H25ClN4O2
• 平均质量: 340.8483
• 单一同位素质量: 340.16660374
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CCc1nn(c(c1CN1CCCC2(CC1)CN(C(=O)O2)C)Cl)C
• InChI: InChI=1S/C16H25ClN4O2/c1-4-13-12(14(17)20(3)18-13)10-21-8-5-6-16(7-9-21)11-19(2)15(22)23-16/h4-11H2,1-3H3
• InChIKey: SJDSSXJGBRVBIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-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): -0.7902057
• LogD (pH = 7.4): 0.968747
• Log P: 1.636062
• 摩尔折射率: 101.4395 cm^3
• 极化性: 34.836872 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.33
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3