2-(adamantan-1-yl)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 487357
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)CC23CC4CC(C3)CC(C2)C4)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H31N3O/c1-14-5-15(2)24(22-14)19-3-4-23(13-19)20(25)12-21-9-16-6-17(10-21)8-18(7-16)11-21/h5,16-19H,3-4,6-13H2,1-2H3
• InChIKey: ZHZGKMBYSWTFCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(adamantan-1-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone
• 别名: 1-[1-(1-adamantylacetyl)pyrrolidin-3-yl]-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4587643
• LogD (pH = 7.4): 2.4614995
• Log P: 2.4615345
• 摩尔折射率: 109.8533 cm^3
• 极化性: 38.416985 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.22
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3