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

• ChemBase编号: 741031
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: N1(C(=O)CC(C(=O)N(Cc2sc(cc2)C)Cc2ncccc2)C1)C1CC1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)C1CN(C(=O)C1)C1CC1)Cc1ccccn1
• InChI: InChI=1S/C20H23N3O2S/c1-14-5-8-18(26-14)13-22(12-16-4-2-3-9-21-16)20(25)15-10-19(24)23(11-15)17-6-7-17/h2-5,8-9,15,17H,6-7,10-13H2,1H3
• InChIKey: KDQRSULHUDMLBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9825091
• LogD (pH = 7.4): 1.9999534
• Log P: 2.0001807
• 摩尔折射率: 100.5596 cm^3
• 极化性: 38.822903 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.0
• LOG S: -1.45
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6