1-[2-(2,2-dimethyloxan-4-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 527987
• 分子式: C28H38N4O5
• 平均质量: 510.62512
• 单一同位素质量: 510.28422034
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCCCN2C(=O)CCC2)CCC1)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCOC(C1)(C)C)NCCCN1CCCC1=O
• InChI: InChI=1S/C28H38N4O5/c1-28(2)17-20(11-16-37-28)32-26(35)21-8-3-9-22(24(21)27(32)36)31-14-4-7-19(18-31)25(34)29-12-6-15-30-13-5-10-23(30)33/h3,8-9,19-20H,4-7,10-18H2,1-2H3,(H,29,34)
• InChIKey: GKYRIJDYVHKSCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,2-dimethyloxan-4-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(2,2-dimethyloxan-4-yl)-1,3-dioxoisoindol-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• 别名: 1-[2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.221857
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8616952
• LogD (pH = 7.4): 0.8617334
• Log P: 0.86173385
• 摩尔折射率: 141.1704 cm^3
• 极化性: 53.07828 Å^3
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -5.41
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 7