N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 828817
• 分子式: C20H30N4O3S
• 平均质量: 406.5422
• 单一同位素质量: 406.20386184
• SMILES: n1c(sc(c1C)C)CCNC(=O)C1CN(C(=O)CC1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C20H30N4O3S/c1-14-15(2)28-17(22-14)8-9-21-20(27)16-6-7-19(26)24(13-16)12-4-11-23-10-3-5-18(23)25/h16H,3-13H2,1-2H3,(H,21,27)
• InChIKey: IZYNTMFEQGTRGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.334331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11397115
• LogD (pH = 7.4): -0.11281627
• Log P: -0.112801515
• 摩尔折射率: 108.1066 cm^3
• 极化性: 41.48427 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.22
• LOG S: -2.7
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 8