4-{[(3R,4S)-3-[2-(methylsulfanyl)acetamido]-4-(propan-2-yl)pyrrolidin-1-yl]methyl}benzamide

• ChemBase编号: 786280
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CSC)C1)C(C)C)Cc1ccc(C(=O)N)cc1
• Canonical SMILES: CSCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C18H27N3O2S/c1-12(2)15-9-21(10-16(15)20-17(22)11-24-3)8-13-4-6-14(7-5-13)18(19)23/h4-7,12,15-16H,8-11H2,1-3H3,(H2,19,23)(H,20,22)/t15-,16+/m1/s1
• InChIKey: VQUCHVLVQISCIU-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3R,4S)-3-[2-(methylsulfanyl)acetamido]-4-(propan-2-yl)pyrrolidin-1-yl]methyl}benzamide
• IUPAC传统名: 4-{[(3S,4R)-3-isopropyl-4-[2-(methylsulfanyl)acetamido]pyrrolidin-1-yl]methyl}benzamide
• 别名: 4-[((3S*,4R*)-3-isopropyl-4-{[(methylthio)acetyl]amino}-1-pyrrolidinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.428226
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.130072
• LogD (pH = 7.4): 0.64306307
• Log P: 1.5598335
• 摩尔折射率: 99.6855 cm^3
• 极化性: 38.48201 Å^3
• 极化表面积: 75.43 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: 2
• Log P: 1.18
• LOG S: -2.76
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7