1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethan-1-one

• ChemBase编号: 435249
• 分子式: C18H28N2OS
• 平均质量: 320.49272
• 单一同位素质量: 320.19223453
• SMILES: N1(C(=O)Cc2ccc(SC)cc2)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)Cc1ccc(cc1)SC
• InChI: InChI=1S/C18H28N2OS/c1-5-6-15-12-20(13-17(15)19(2)3)18(21)11-14-7-9-16(22-4)10-8-14/h7-10,15,17H,5-6,11-13H2,1-4H3/t15-,17-/m1/s1
• InChIKey: LOXZZKZPGUJFCB-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethanone
• 别名: (3S*,4R*)-N,N-dimethyl-1-{[4-(methylthio)phenyl]acetyl}-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.011708886
• LogD (pH = 7.4): 1.5562019
• Log P: 3.2149282
• 摩尔折射率: 95.9442 cm^3
• 极化性: 37.487335 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.21
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6