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

• ChemBase编号: 423098
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1(sc(nc1CC)C)CN1C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)OC
• Canonical SMILES: CCc1nc(sc1CN1C[C@H]([C@@H](C1)c1ccc(cc1)OC)NC(=O)C)C
• InChI: InChI=1S/C20H27N3O2S/c1-5-18-20(26-14(3)22-18)12-23-10-17(19(11-23)21-13(2)24)15-6-8-16(25-4)9-7-15/h6-9,17,19H,5,10-12H2,1-4H3,(H,21,24)/t17-,19+/m0/s1
• InChIKey: RNQZSPNFISVOHT-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.415589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.84460413
• LogD (pH = 7.4): 0.8933402
• Log P: 2.0863664
• 摩尔折射率: 104.1871 cm^3
• 极化性: 40.47 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.01
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6