N-methyl-5-oxo-1-(pyridin-3-ylmethyl)-N-(thian-4-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 515874
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: C1(C(=O)N(C2CCSCC2)C)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: O=C(N(C1CCSCC1)C)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C17H23N3O2S/c1-19(15-4-7-23-8-5-15)17(22)14-9-16(21)20(12-14)11-13-3-2-6-18-10-13/h2-3,6,10,14-15H,4-5,7-9,11-12H2,1H3
• InChIKey: AXQNIKZKUQYGRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-oxo-1-(pyridin-3-ylmethyl)-N-(thian-4-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-5-oxo-1-(pyridin-3-ylmethyl)-N-(thian-4-yl)pyrrolidine-3-carboxamide
• 别名: N-methyl-5-oxo-1-(3-pyridinylmethyl)-N-(tetrahydro-2H-thiopyran-4-yl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.049685653
• LogD (pH = 7.4): 0.02157953
• Log P: 0.022589182
• 摩尔折射率: 91.7649 cm^3
• 极化性: 35.5548 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.22
• LOG S: -1.45
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4