N-[(3S,4R)-1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 625603
• 分子式: C19H30N2O3S
• 平均质量: 366.5181
• 单一同位素质量: 366.19771383
• SMILES: N1(Cc2c(cc(c(c2)OC)SC)OC)C[C@H]([C@H](NC(=O)C)C1)C(C)C
• Canonical SMILES: COc1cc(SC)c(cc1CN1C[C@H]([C@@H](C1)NC(=O)C)C(C)C)OC
• InChI: InChI=1S/C19H30N2O3S/c1-12(2)15-10-21(11-16(15)20-13(3)22)9-14-7-18(24-5)19(25-6)8-17(14)23-4/h7-8,12,15-16H,9-11H2,1-6H3,(H,20,22)/t15-,16+/m0/s1
• InChIKey: CVBAFLMIWWDNAI-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[2,5-dimethoxy-4-(methylthio)benzyl]-4-isopropyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.359144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23025584
• LogD (pH = 7.4): 1.9346635
• Log P: 2.4084933
• 摩尔折射率: 103.8122 cm^3
• 极化性: 40.670498 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.93
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7