1-(2-{4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidin-1-yl}-2-oxoethyl)piperidin-2-one

• ChemBase编号: 451824
• 分子式: C21H37N3O2
• 平均质量: 363.53738
• 单一同位素质量: 363.28857744
• SMILES: N1(C(=O)CCCC1)CC(=O)N1CCC(C2CN(CC(C)(C)C)CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C1CCN(C1)CC(C)(C)C)CN1CCCCC1=O
• InChI: InChI=1S/C21H37N3O2/c1-21(2,3)16-22-11-7-18(14-22)17-8-12-23(13-9-17)20(26)15-24-10-5-4-6-19(24)25/h17-18H,4-16H2,1-3H3
• InChIKey: RSYHDRRFGIEHCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidin-1-yl}-2-oxoethyl)piperidin-2-one
• IUPAC传统名: 1-(2-{4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidin-1-yl}-2-oxoethyl)piperidin-2-one
• 别名: 1-(2-{4-[1-(2,2-dimethylpropyl)-3-pyrrolidinyl]-1-piperidinyl}-2-oxoethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 19.479143
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.916323
• LogD (pH = 7.4): -1.4640746
• Log P: 1.574794
• 摩尔折射率: 105.2852 cm^3
• 极化性: 41.163292 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -1.79
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5