1-cyclopropyl-4-{4-[(4-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyrrolidin-2-one

• ChemBase编号: 850594
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: N1(C(=O)CC(C(=O)N2CCC(Sc3ccc(cc3)C)CC2)C1)C1CC1
• Canonical SMILES: Cc1ccc(cc1)SC1CCN(CC1)C(=O)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C20H26N2O2S/c1-14-2-6-17(7-3-14)25-18-8-10-21(11-9-18)20(24)15-12-19(23)22(13-15)16-4-5-16/h2-3,6-7,15-16,18H,4-5,8-13H2,1H3
• InChIKey: HBYQAJKQRRNAGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-{4-[(4-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-{4-[(4-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyrrolidin-2-one
• 别名: 1-cyclopropyl-4-({4-[(4-methylphenyl)thio]-1-piperidinyl}carbonyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8726575
• LogD (pH = 7.4): 1.8726579
• Log P: 1.8726579
• 摩尔折射率: 101.4868 cm^3
• 极化性: 39.30698 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.98
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4