(2S,4S)-4-amino-1-(2,3-dihydro-1H-inden-2-yl)-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 608925
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)N)CC
• InChI: InChI=1S/C18H27N3O/c1-3-20(4-2)18(22)17-11-15(19)12-21(17)16-9-13-7-5-6-8-14(13)10-16/h5-8,15-17H,3-4,9-12,19H2,1-2H3/t15-,17-/m0/s1
• InChIKey: OVLVOFDPSSNZKO-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(2,3-dihydro-1H-inden-2-yl)-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(2,3-dihydro-1H-inden-2-yl)-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-(2,3-dihydro-1H-inden-2-yl)-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): -2.3013306
• LogD (pH = 7.4): -0.5143944
• Log P: 1.4981425
• 摩尔折射率: 89.7946 cm^3
• 极化性: 35.083584 Å^3
• 极化表面积: 49.57 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: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.25
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 4