(2S,4S)-N,1-dimethyl-4-[3-(methylsulfanyl)propanamido]-N-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 494851
• 分子式: C22H29N3O2S
• 平均质量: 399.54956
• 单一同位素质量: 399.19804818
• SMILES: C(=O)([C@H]1N(C[C@H](C1)NC(=O)CCSC)C)N(Cc1c2c(ccc1)cccc2)C
• Canonical SMILES: CSCCC(=O)N[C@@H]1CN([C@@H](C1)C(=O)N(Cc1cccc2c1cccc2)C)C
• InChI: InChI=1S/C22H29N3O2S/c1-24-15-18(23-21(26)11-12-28-3)13-20(24)22(27)25(2)14-17-9-6-8-16-7-4-5-10-19(16)17/h4-10,18,20H,11-15H2,1-3H3,(H,23,26)/t18-,20-/m0/s1
• InChIKey: LSAVFZGTEFUHGB-ICSRJNTNSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N,1-dimethyl-4-[3-(methylsulfanyl)propanamido]-N-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N,1-dimethyl-4-[3-(methylsulfanyl)propanamido]-N-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (2S,4S)-N,1-dimethyl-4-{[3-(methylthio)propanoyl]amino}-N-(1-naphthylmethyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.719368
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7301882
• LogD (pH = 7.4): 2.110151
• Log P: 2.2626765
• 摩尔折射率: 115.5378 cm^3
• 极化性: 46.21979 Å^3
• 极化表面积: 52.65 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: 1.98
• LOG S: -3.8
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7