N-[(3R,4S)-1-[(3-cyanophenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 604525
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CSC)C1)C(C)C)Cc1cc(C#N)ccc1
• Canonical SMILES: CSCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1cccc(c1)C#N
• InChI: InChI=1S/C18H25N3OS/c1-13(2)16-10-21(11-17(16)20-18(22)12-23-3)9-15-6-4-5-14(7-15)8-19/h4-7,13,16-17H,9-12H2,1-3H3,(H,20,22)/t16-,17+/m1/s1
• InChIKey: PLMUWACLVBWENY-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(3-cyanophenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-[(3-cyanophenyl)methyl]-4-isopropylpyrrolidin-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-[(3R*,4S*)-1-(3-cyanobenzyl)-4-isopropyl-3-pyrrolidinyl]-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.620657
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.07837144
• LogD (pH = 7.4): 1.8446594
• Log P: 2.5652895
• 摩尔折射率: 96.3287 cm^3
• 极化性: 37.483475 Å^3
• 极化表面积: 56.13 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: 2.09
• LOG S: -3.67
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 6