(2R)-1-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}pyrrolidine-2-carboxamide

• ChemBase编号: 841478
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)c2c(c(NCc3cnccc3)ccc2)C)[C@@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@H]1CCCN1C(=O)c1cccc(c1C)NCc1cccnc1
• InChI: InChI=1S/C19H22N4O2/c1-13-15(19(25)23-10-4-8-17(23)18(20)24)6-2-7-16(13)22-12-14-5-3-9-21-11-14/h2-3,5-7,9,11,17,22H,4,8,10,12H2,1H3,(H2,20,24)/t17-/m1/s1
• InChIKey: KFCRVYCUKUVMGS-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-1-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}pyrrolidine-2-carboxamide
• 别名: (2R)-1-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.847312
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9787747
• LogD (pH = 7.4): 1.051995
• Log P: 1.0530329
• 摩尔折射率: 97.8136 cm^3
• 极化性: 36.290287 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.84
• LOG S: -1.09
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5