(3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-amine

• ChemBase编号: 852781
• 分子式: C17H28N2OS
• 平均质量: 308.48202
• 单一同位素质量: 308.19223453
• SMILES: [C@@H]1([C@@H](CN(C1)CCCSC)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: CSCCCN1C[C@H]([C@@H](C1)c1ccc(cc1)OC)N(C)C
• InChI: InChI=1S/C17H28N2OS/c1-18(2)17-13-19(10-5-11-21-4)12-16(17)14-6-8-15(20-3)9-7-14/h6-9,16-17H,5,10-13H2,1-4H3/t16-,17+/m0/s1
• InChIKey: KQIOSLZKMOWZDF-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[3-(methylthio)propyl]-3-pyrrolidinamine

理论计算性质

JChem

• 摩尔折射率: 93.3857 cm^3
• 极化性: 36.58887 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0789484
• LogD (pH = 7.4): 0.2373344
• Log P: 2.6207085

Provided by Chembridge

• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -2.58