N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 731847
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: c1(nnc(o1)C)CN(C(=O)C1CN(C(=O)CC1)CCCN1C(=O)CCC1)C
• Canonical SMILES: O=C(N(Cc1nnc(o1)C)C)C1CCC(=O)N(C1)CCCN1CCCC1=O
• InChI: InChI=1S/C18H27N5O4/c1-13-19-20-15(27-13)12-21(2)18(26)14-6-7-17(25)23(11-14)10-4-9-22-8-3-5-16(22)24/h14H,3-12H2,1-2H3
• InChIKey: IVYRULGOOGOAKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4576578
• LogD (pH = 7.4): -2.4576576
• Log P: -2.4576576
• 摩尔折射率: 98.814 cm^3
• 极化性: 37.12336 Å^3
• 极化表面积: 99.85 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: 6
• 质子供体: 0
• Log P: -1.53
• LOG S: -1.96
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 7