(2S,4S)-4-amino-1-[(6-chloro-2H-chromen-3-yl)methyl]-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 663465
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)CC1=Cc2c(OC1)ccc(c2)Cl
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1CC1=Cc2c(OC1)ccc(c2)Cl)N)CC
• InChI: InChI=1S/C19H26ClN3O2/c1-3-22(4-2)19(24)17-9-16(21)11-23(17)10-13-7-14-8-15(20)5-6-18(14)25-12-13/h5-8,16-17H,3-4,9-12,21H2,1-2H3/t16-,17-/m0/s1
• InChIKey: ZHZJSOGQDLOWDL-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[(6-chloro-2H-chromen-3-yl)methyl]-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[(6-chloro-2H-chromen-3-yl)methyl]-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-[(6-chloro-2H-chromen-3-yl)methyl]-N,N-diethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.421462
• LogD (pH = 7.4): -0.29264507
• Log P: 1.6472819
• 摩尔折射率: 101.4418 cm^3
• 极化性: 39.439236 Å^3
• 极化表面积: 58.8 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: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.35
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 5