(2S,4S)-1-[(2-chlorophenyl)methyl]-N,N-diethyl-4-[(propan-2-yl)amino]pyrrolidine-2-carboxamide

• ChemBase编号: 337833
• 分子式: C19H30ClN3O
• 平均质量: 351.914
• 单一同位素质量: 351.20774028
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)NC(C)C)Cc1c(Cl)cccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NC(C)C)CC
• InChI: InChI=1S/C19H30ClN3O/c1-5-22(6-2)19(24)18-11-16(21-14(3)4)13-23(18)12-15-9-7-8-10-17(15)20/h7-10,14,16,18,21H,5-6,11-13H2,1-4H3/t16-,18-/m0/s1
• InChIKey: BLTLYTAUFXAORR-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(2-chlorophenyl)methyl]-N,N-diethyl-4-[(propan-2-yl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(2-chlorophenyl)methyl]-N,N-diethyl-4-(isopropylamino)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(2-chlorobenzyl)-N,N-diethyl-4-(isopropylamino)-L-prolinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3391941
• LogD (pH = 7.4): 0.40758702
• Log P: 2.9198337
• 摩尔折射率: 100.8066 cm^3
• 极化性: 39.663696 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.85
• LOG S: -1.53
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4