1-tert-butyl-N-[(3R,4S)-4-cyclopropyl-1-[3-(methylsulfanyl)propanoyl]pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 552353
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: c1(cn(cc1)C(C)(C)C)C(=O)N[C@@H]1[C@H](CN(C(=O)CCSC)C1)C1CC1
• Canonical SMILES: CSCCC(=O)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C20H31N3O2S/c1-20(2,3)23-9-7-15(11-23)19(25)21-17-13-22(18(24)8-10-26-4)12-16(17)14-5-6-14/h7,9,11,14,16-17H,5-6,8,10,12-13H2,1-4H3,(H,21,25)/t16-,17+/m1/s1
• InChIKey: HSNRWKZGDPAICC-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-[(3R,4S)-4-cyclopropyl-1-[3-(methylsulfanyl)propanoyl]pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-[(3R,4S)-4-cyclopropyl-1-[3-(methylsulfanyl)propanoyl]pyrrolidin-3-yl]pyrrole-3-carboxamide
• 别名: 1-tert-butyl-N-{(3R*,4S*)-4-cyclopropyl-1-[3-(methylthio)propanoyl]pyrrolidin-3-yl}-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.95113
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4041512
• LogD (pH = 7.4): 2.4041514
• Log P: 2.4041514
• 摩尔折射率: 107.1961 cm^3
• 极化性: 41.229656 Å^3
• 极化表面积: 54.34 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: 2
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.01
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 7