(3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-{5-[(methylsulfanyl)methyl]pyridin-2-yl}pyrrolidin-3-amine

• ChemBase编号: 599498
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC)c1ncc(cc1)CSC
• Canonical SMILES: CSCc1ccc(nc1)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C20H27N3OS/c1-22(2)19-13-23(20-10-5-15(11-21-20)14-25-4)12-18(19)16-6-8-17(24-3)9-7-16/h5-11,18-19H,12-14H2,1-4H3/t18-,19+/m0/s1
• InChIKey: DJADLKFNXLTITQ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-{5-[(methylsulfanyl)methyl]pyridin-2-yl}pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-{5-[(methylsulfanyl)methyl]pyridin-2-yl}pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-{5-[(methylthio)methyl]-2-pyridinyl}-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.40426826
• LogD (pH = 7.4): 2.118088
• Log P: 3.7514062
• 摩尔折射率: 107.699 cm^3
• 极化性: 41.202667 Å^3
• 极化表面积: 28.6 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: 0
• Log P: 2.45
• LOG S: -2.89
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6