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

• ChemBase编号: 451788
• 分子式: C19H28N4O3S
• 平均质量: 392.51562
• 单一同位素质量: 392.18821178
• SMILES: n1c(sc(c1C)C)CNC(=O)C1CN(C(=O)CC1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C19H28N4O3S/c1-13-14(2)27-16(21-13)11-20-19(26)15-6-7-18(25)23(12-15)10-4-9-22-8-3-5-17(22)24/h15H,3-12H2,1-2H3,(H,20,26)
• InChIKey: CMYRDPXRVJLMFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4186535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35041526
• LogD (pH = 7.4): -0.3498222
• Log P: -0.34981427
• 摩尔折射率: 103.4072 cm^3
• 极化性: 39.653652 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.04
• LOG S: -2.25
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7