N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 816694
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1c(noc1CN(C(=O)C1CN(C(=O)C1)Cc1ncccc1)C)C1CC1
• Canonical SMILES: O=C(N(Cc1onc(n1)C1CC1)C)C1CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C18H21N5O3/c1-22(11-15-20-17(21-26-15)12-5-6-12)18(25)13-8-16(24)23(9-13)10-14-4-2-3-7-19-14/h2-4,7,12-13H,5-6,8-11H2,1H3
• InChIKey: LTIPYIYGTUBNNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3346117
• LogD (pH = 7.4): 0.35217226
• Log P: 0.35240108
• 摩尔折射率: 93.3689 cm^3
• 极化性: 35.346184 Å^3
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.64
• LOG S: -0.4
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 6