(3-{[1-(1,4-dithiepan-6-yl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 647012
• 分子式: C17H25NOS2
• 平均质量: 323.5165
• 单一同位素质量: 323.13775643
• SMILES: N1(C2CSCCSC2)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C1CSCCSC1
• InChI: InChI=1S/C17H25NOS2/c19-11-16-3-1-2-14(9-16)8-15-4-5-18(10-15)17-12-20-6-7-21-13-17/h1-3,9,15,17,19H,4-8,10-13H2
• InChIKey: HRORACVKXSKIAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{[1-(1,4-dithiepan-6-yl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (3-{[1-(1,4-dithiepan-6-yl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: (3-{[1-(1,4-dithiepan-6-yl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.043493
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.7186209
• LogD (pH = 7.4): 0.30851975
• Log P: 2.725572
• 摩尔折射率: 95.872 cm^3
• 极化性: 37.326447 Å^3
• 极化表面积: 23.47 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: 1
• Log P: 2.65
• LOG S: -2.81
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 4