(2S,4R)-4-amino-N-methyl-1-[6-methyl-2-(pyridin-3-yl)quinoline-4-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 495550
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: N1(C(=O)c2c3c(nc(c2)c2cnccc2)ccc(c3)C)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cc(nc2c1cc(C)cc2)c1cccnc1)N
• InChI: InChI=1S/C22H23N5O2/c1-13-5-6-18-16(8-13)17(10-19(26-18)14-4-3-7-25-11-14)22(29)27-12-15(23)9-20(27)21(28)24-2/h3-8,10-11,15,20H,9,12,23H2,1-2H3,(H,24,28)/t15-,20+/m1/s1
• InChIKey: RJKODZSISJTVMV-QRWLVFNGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-[6-methyl-2-(pyridin-3-yl)quinoline-4-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-[6-methyl-2-(pyridin-3-yl)quinoline-4-carbonyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-methyl-1-[(6-methyl-2-pyridin-3-ylquinolin-4-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.41097
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9476819
• LogD (pH = 7.4): -0.72227716
• Log P: 1.0156087
• 摩尔折射率: 109.5648 cm^3
• 极化性: 44.6736 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.79
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 3