N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 334118
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C1(C(=O)N(CCCc2n(ccn2)C)C)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)N(CCCc1nccn1C)C
• InChI: InChI=1S/C19H25N5O2/c1-22-10-8-21-17(22)6-4-9-23(2)19(26)16-11-18(25)24(14-16)13-15-5-3-7-20-12-15/h3,5,7-8,10,12,16H,4,6,9,11,13-14H2,1-2H3
• InChIKey: SWVUFZHDMCOPFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2073877
• LogD (pH = 7.4): -0.44111237
• Log P: -0.40155149
• 摩尔折射率: 98.5573 cm^3
• 极化性: 37.713238 Å^3
• 极化表面积: 71.33 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: 0
• Log P: -1.13
• LOG S: -0.84
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7