N-[2-(3-phenylpyrrolidin-1-yl)ethyl]thian-4-amine

• ChemBase编号: 413113
• 分子式: C17H26N2S
• 平均质量: 290.46674
• 单一同位素质量: 290.18166984
• SMILES: N1(CC(CC1)c1ccccc1)CCNC1CCSCC1
• Canonical SMILES: S1CCC(CC1)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C17H26N2S/c1-2-4-15(5-3-1)16-6-10-19(14-16)11-9-18-17-7-12-20-13-8-17/h1-5,16-18H,6-14H2
• InChIKey: ZNENECPMJDDOOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]thian-4-amine
• IUPAC传统名: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]thian-4-amine
• 别名: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]tetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.9746683
• LogD (pH = 7.4): -0.13863607
• Log P: 2.5830007
• 摩尔折射率: 89.2732 cm^3
• 极化性: 35.211056 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.85
• LOG S: -2.75
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 5