(2S,4R)-4-amino-1-[(1,7-dimethyl-1H-indol-3-yl)methyl]-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 570565
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(cn(c2c1cccc2C)C)CN1[C@H](C(=O)N(CC)CC)C[C@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1cn(c2c1cccc2C)C)N)CC
• InChI: InChI=1S/C20H30N4O/c1-5-23(6-2)20(25)18-10-16(21)13-24(18)12-15-11-22(4)19-14(3)8-7-9-17(15)19/h7-9,11,16,18H,5-6,10,12-13,21H2,1-4H3/t16-,18+/m1/s1
• InChIKey: JUDDZHFVRONBET-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[(1,7-dimethyl-1H-indol-3-yl)methyl]-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[(1,7-dimethylindol-3-yl)methyl]-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[(1,7-dimethyl-1H-indol-3-yl)methyl]-N,N-diethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6583122
• LogD (pH = 7.4): -0.035414916
• Log P: 1.9456851
• 摩尔折射率: 103.0842 cm^3
• 极化性: 41.0404 Å^3
• 极化表面积: 54.5 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: 1
• Log P: 2.98
• LOG S: -4.24
• 极化表面积: 54.5 Å^2
• 可自由旋转的化学键: 5