(3S,4R)-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase编号: 317843
• 分子式: C20H28N4S
• 平均质量: 356.52812
• 单一同位素质量: 356.20346792
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cnc(nc1)SCC)N(C)C)c1ccc(cc1)C
• Canonical SMILES: CCSc1ncc(cn1)CN1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C20H28N4S/c1-5-25-20-21-10-16(11-22-20)12-24-13-18(19(14-24)23(3)4)17-8-6-15(2)7-9-17/h6-11,18-19H,5,12-14H2,1-4H3/t18-,19+/m0/s1
• InChIKey: YGOPGOJHTMPUTC-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-1-{[2-(ethylthio)pyrimidin-5-yl]methyl}-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2709922
• LogD (pH = 7.4): 1.7787001
• Log P: 3.6445606
• 摩尔折射率: 108.906 cm^3
• 极化性: 41.81685 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.14
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6