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

• ChemBase编号: 602625
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: N1(C[C@@H]([C@H](C1)N)c1ccc(cc1)OC)C(=O)CCc1cscc1
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)CCc1cscc1
• InChI: InChI=1S/C18H22N2O2S/c1-22-15-5-3-14(4-6-15)16-10-20(11-17(16)19)18(21)7-2-13-8-9-23-12-13/h3-6,8-9,12,16-17H,2,7,10-11,19H2,1H3/t16-,17+/m1/s1
• InChIKey: IOOUVRQTMZHITN-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.82513785
• LogD (pH = 7.4): 0.47874826
• Log P: 2.0830886
• 摩尔折射率: 92.179 cm^3
• 极化性: 35.982548 Å^3
• 极化表面积: 55.56 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: 2.56
• LOG S: -3.8
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 5