7-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 609780
• 分子式: C15H23ClN4O2
• 平均质量: 326.82172
• 单一同位素质量: 326.15095368
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CCc1nn(c(c1CN1CCCC2(C1)OC(=O)N(C2)C)Cl)C
• InChI: InChI=1S/C15H23ClN4O2/c1-4-12-11(13(16)19(3)17-12)8-20-7-5-6-15(10-20)9-18(2)14(21)22-15/h4-10H2,1-3H3
• InChIKey: IOBMFEQKTVDFGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-methyl-1-oxa-3,7-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): -0.48972276
• LogD (pH = 7.4): 1.1771195
• Log P: 1.5761023
• 摩尔折射率: 96.5741 cm^3
• 极化性: 33.0053 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: 1.72
• LOG S: -2.04
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3