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

• ChemBase编号: 397109
• 分子式: C17H24N2OS2
• 平均质量: 336.51526
• 单一同位素质量: 336.1330054
• SMILES: N1(C2CSCCSC2)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: NC(=O)c1cccc(c1)CC1CCN(C1)C1CSCCSC1
• InChI: InChI=1S/C17H24N2OS2/c18-17(20)15-3-1-2-13(9-15)8-14-4-5-19(10-14)16-11-21-6-7-22-12-16/h1-3,9,14,16H,4-8,10-12H2,(H2,18,20)
• InChIKey: JTHAMQFFKIAJCI-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}benzamide
• IUPAC传统名: 3-{[1-(1,4-dithiepan-6-yl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 3-{[1-(1,4-dithiepan-6-yl)pyrrolidin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.607201
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.083658
• LogD (pH = 7.4): 0.038786694
• Log P: 2.3435621
• 摩尔折射率: 98.1345 cm^3
• 极化性: 37.691135 Å^3
• 极化表面积: 46.33 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: 2.36
• LOG S: -3.67
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4