N-[(3S,4R)-4-(4-methoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 468114
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)OC)Cc1sc(cc1)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)Cc1ccc(s1)C
• InChI: InChI=1S/C19H24N2O2S/c1-13-4-9-17(24-13)10-21-11-18(19(12-21)20-14(2)22)15-5-7-16(23-3)8-6-15/h4-9,18-19H,10-12H2,1-3H3,(H,20,22)/t18-,19+/m0/s1
• InChIKey: VZDJDZVFCCTQTN-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(4-methoxyphenyl)-1-[(5-methyl-2-thienyl)methyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.596154
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22927514
• LogD (pH = 7.4): 1.4213183
• Log P: 2.8989058
• 摩尔折射率: 97.4817 cm^3
• 极化性: 37.74429 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.03
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5