(2S,4S)-4-amino-N-methyl-1-{[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 820707
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)Cc1c(nc2c(c1)ccc(c2)C)N1CCOCC1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1cc2ccc(cc2nc1N1CCOCC1)C)N
• InChI: InChI=1S/C21H29N5O2/c1-14-3-4-15-10-16(12-26-13-17(22)11-19(26)21(27)23-2)20(24-18(15)9-14)25-5-7-28-8-6-25/h3-4,9-10,17,19H,5-8,11-13,22H2,1-2H3,(H,23,27)/t17-,19-/m0/s1
• InChIKey: AQWPYNRLALTEJD-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-methyl-1-{[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-methyl-1-{[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl}pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-methyl-1-[(7-methyl-2-morpholin-4-ylquinolin-3-yl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.604684
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8105295
• LogD (pH = 7.4): -0.6131882
• Log P: 1.3276106
• 摩尔折射率: 110.445 cm^3
• 极化性: 43.59206 Å^3
• 极化表面积: 83.72 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: 5
• 质子供体: 2
• Log P: 1.29
• LOG S: -3.1
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4