2-[(3S,4R)-3-cyclopropyl-4-[2-(pyridin-3-yl)acetamido]pyrrolidin-1-yl]-N-methylacetamide

• ChemBase编号: 330891
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: N1(C[C@@H]([C@@H](NC(=O)Cc2cnccc2)C1)C1CC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CN1C[C@@H]([C@H](C1)C1CC1)NC(=O)Cc1cccnc1
• InChI: InChI=1S/C17H24N4O2/c1-18-17(23)11-21-9-14(13-4-5-13)15(10-21)20-16(22)7-12-3-2-6-19-8-12/h2-3,6,8,13-15H,4-5,7,9-11H2,1H3,(H,18,23)(H,20,22)/t14-,15+/m1/s1
• InChIKey: BJUMOGDUVWYKRC-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-cyclopropyl-4-[2-(pyridin-3-yl)acetamido]pyrrolidin-1-yl]-N-methylacetamide
• IUPAC传统名: 2-[(3S,4R)-3-cyclopropyl-4-[2-(pyridin-3-yl)acetamido]pyrrolidin-1-yl]-N-methylacetamide
• 别名: 2-{(3S*,4R*)-3-cyclopropyl-4-[(3-pyridinylacetyl)amino]-1-pyrrolidinyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.101729
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5431123
• LogD (pH = 7.4): -0.8806582
• Log P: -0.5811963
• 摩尔折射率: 87.0806 cm^3
• 极化性: 34.01959 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: -0.34
• LOG S: -1.23
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6