(2S,4R)-4-amino-N,N-diethyl-1-[(2-ethylphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 864808
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)Cc1c(CC)cccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1ccccc1CC)N)CC
• InChI: InChI=1S/C18H29N3O/c1-4-14-9-7-8-10-15(14)12-21-13-16(19)11-17(21)18(22)20(5-2)6-3/h7-10,16-17H,4-6,11-13,19H2,1-3H3/t16-,17+/m1/s1
• InChIKey: AJQCPZCHLQCEHA-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-[(2-ethylphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-[(2-ethylphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N,N-diethyl-1-(2-ethylbenzyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4851274
• LogD (pH = 7.4): 0.09300605
• Log P: 2.0678158
• 摩尔折射率: 91.702 cm^3
• 极化性: 35.895927 Å^3
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.97
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 6