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

• ChemBase编号: 719574
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC)C(=O)CCc1cscc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)CCc1cscc1
• InChI: InChI=1S/C20H26N2O2S/c1-21(2)19-13-22(20(23)9-4-15-10-11-25-14-15)12-18(19)16-5-7-17(24-3)8-6-16/h5-8,10-11,14,18-19H,4,9,12-13H2,1-3H3/t18-,19+/m0/s1
• InChIKey: LOOPTVLYTGEFKS-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(thiophen-3-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(thiophen-3-yl)propan-1-one
• 别名: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[3-(3-thienyl)propanoyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.02089402
• LogD (pH = 7.4): 1.7716249
• Log P: 2.898717
• 摩尔折射率: 102.2483 cm^3
• 极化性: 39.66485 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.33
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6