1-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]-2-[(2-methylphenyl)sulfanyl]ethan-1-one

• ChemBase编号: 576525
• 分子式: C18H28N2OS
• 平均质量: 320.49272
• 单一同位素质量: 320.19223453
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)C(C)C)C(=O)CSc1c(C)cccc1
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)CSc1ccccc1C)C
• InChI: InChI=1S/C18H28N2OS/c1-13(2)15-10-20(11-16(15)19(4)5)18(21)12-22-17-9-7-6-8-14(17)3/h6-9,13,15-16H,10-12H2,1-5H3/t15-,16+/m0/s1
• InChIKey: NTXRPNMFBPEQPB-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]-2-[(2-methylphenyl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]-2-[(2-methylphenyl)sulfanyl]ethanone
• 别名: (3S*,4R*)-4-isopropyl-N,N-dimethyl-1-{[(2-methylphenyl)thio]acetyl}-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 18.828598
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.13410412
• LogD (pH = 7.4): 1.4260843
• Log P: 3.099701
• 摩尔折射率: 95.8576 cm^3
• 极化性: 37.414497 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.44
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5