(3R,5S)-5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyrrolidin-3-amine

• ChemBase编号: 491479
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: C(=O)(N1CCC(Sc2c(C)cccc2)CC1)[C@H]1NC[C@@H](C1)N
• Canonical SMILES: N[C@H]1CN[C@@H](C1)C(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C17H25N3OS/c1-12-4-2-3-5-16(12)22-14-6-8-20(9-7-14)17(21)15-10-13(18)11-19-15/h2-5,13-15,19H,6-11,18H2,1H3/t13-,15+/m1/s1
• InChIKey: YQTWFMJQDXQKNH-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: (3R,5S)-5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyrrolidin-3-amine
• 别名: (3R,5S)-5-({4-[(2-methylphenyl)thio]piperidin-1-yl}carbonyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.4013546
• LogD (pH = 7.4): -1.2687353
• Log P: 1.0326538
• 摩尔折射率: 92.0748 cm^3
• 极化性: 36.36068 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.02
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3