(2S,4R)-1-benzyl-N-[2-(dimethylamino)ethyl]-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase编号: 429734
• 分子式: C20H29N5OS
• 平均质量: 387.54216
• 单一同位素质量: 387.20928157
• SMILES: N1([C@H](C(=O)NCCN(C)C)C[C@@H](Sc2n(ccn2)C)C1)Cc1ccccc1
• Canonical SMILES: CN(CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)Sc1nccn1C)C
• InChI: InChI=1S/C20H29N5OS/c1-23(2)11-9-21-19(26)18-13-17(27-20-22-10-12-24(20)3)15-25(18)14-16-7-5-4-6-8-16/h4-8,10,12,17-18H,9,11,13-15H2,1-3H3,(H,21,26)/t17-,18+/m1/s1
• InChIKey: QYCKBFDZXDWBFA-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-benzyl-N-[2-(dimethylamino)ethyl]-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-benzyl-N-[2-(dimethylamino)ethyl]-4-[(1-methylimidazol-2-yl)sulfanyl]pyrrolidine-2-carboxamide
• 别名: (4R)-1-benzyl-N-[2-(dimethylamino)ethyl]-4-[(1-methyl-1H-imidazol-2-yl)thio]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.4308195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8998203
• LogD (pH = 7.4): 0.4877564
• Log P: 1.9220464
• 摩尔折射率: 112.0833 cm^3
• 极化性: 43.511856 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.63
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7