1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-[(3-methoxyphenyl)sulfanyl]ethan-1-one

• ChemBase编号: 746861
• 分子式: C16H24N2O2S
• 平均质量: 308.43896
• 单一同位素质量: 308.15584902
• SMILES: N1(C(=O)CSc2cc(OC)ccc2)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)CSc1cccc(c1)OC
• InChI: InChI=1S/C16H24N2O2S/c1-3-5-12-9-18(10-15(12)17)16(19)11-21-14-7-4-6-13(8-14)20-2/h4,6-8,12,15H,3,5,9-11,17H2,1-2H3/t12-,15-/m0/s1
• InChIKey: HQUGPQYRLYAIEZ-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-[(3-methoxyphenyl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-[(3-methoxyphenyl)sulfanyl]ethanone
• 别名: (3R*,4S*)-1-{[(3-methoxyphenyl)thio]acetyl}-4-propylpyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 18.829166
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2094426
• LogD (pH = 7.4): -0.21170416
• Log P: 1.7705295
• 摩尔折射率: 87.2627 cm^3
• 极化性: 34.470623 Å^3
• 极化表面积: 55.56 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: 1
• Log P: 2.68
• LOG S: -3.74
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 6