8-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 341946
• 分子式: C19H31ClN4O2
• 平均质量: 382.92804
• 单一同位素质量: 382.21355393
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCC2(OC(=O)N(C2)CCC(C)C)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCC2(CC1)OC(=O)N(C2)CCC(C)C)Cl)C
• InChI: InChI=1S/C19H31ClN4O2/c1-5-16-15(17(20)22(4)21-16)12-23-10-7-19(8-11-23)13-24(18(25)26-19)9-6-14(2)3/h14H,5-13H2,1-4H3
• InChIKey: HUJROWJIDSSJKU-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-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(3-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): 0.8467272
• LogD (pH = 7.4): 2.4348235
• Log P: 2.7296174
• 摩尔折射率: 115.2171 cm^3
• 极化性: 40.338802 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.77
• LOG S: -4.2
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6