1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 584144
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: N1(C(=O)Cc2cscc2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)Cc1cscc1
• InChI: InChI=1S/C19H24N2O2S/c1-20(2)18-12-21(19(22)10-14-8-9-24-13-14)11-17(18)15-4-6-16(23-3)7-5-15/h4-9,13,17-18H,10-12H2,1-3H3/t17-,18+/m0/s1
• InChIKey: JDPUDBUJFCVNPH-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(thiophen-3-yl)ethanone
• 别名: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(3-thienylacetyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.42366868
• LogD (pH = 7.4): 1.3270634
• Log P: 2.4541483
• 摩尔折射率: 97.6473 cm^3
• 极化性: 37.822506 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.43
• LOG S: -3.79
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5