1,9-dimethyl-4-[3-(trimethyl-1H-pyrazol-1-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 782314
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C20H33N5O2/c1-15-16(2)21-25(17(15)3)10-7-19(27)24-13-12-23(5)20(14-24)8-6-18(26)22(4)11-9-20/h6-14H2,1-5H3
• InChIKey: RQFBHXZIBLEFBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-[3-(trimethyl-1H-pyrazol-1-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-[3-(trimethylpyrazol-1-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]-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): -2.3432112
• LogD (pH = 7.4): -0.6035027
• Log P: -0.035978757
• 摩尔折射率: 117.8043 cm^3
• 极化性: 40.703926 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: 1.61
• LOG S: -3.31
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3