4-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 708804
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)N1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C20H33N5O2/c1-6-17-15(2)21-25(16(17)3)13-19(27)24-12-11-23(5)20(14-24)8-7-18(26)22(4)10-9-20/h6-14H2,1-5H3
• InChIKey: QLTCOEUQOAUBPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0618696
• LogD (pH = 7.4): -0.34038976
• Log P: 0.17157717
• 摩尔折射率: 117.7059 cm^3
• 极化性: 40.702923 Å^3
• 极化表面积: 61.68 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: 1.98
• LOG S: -3.63
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3