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

• ChemBase编号: 598400
• 分子式: C11H22N2O2S3
• 平均质量: 310.49958
• 单一同位素质量: 310.08434095
• SMILES: S(=O)(=O)(NCC1CN(C2CSCCSC2)CC1)C
• Canonical SMILES: CS(=O)(=O)NCC1CCN(C1)C1CSCCSC1
• InChI: InChI=1S/C11H22N2O2S3/c1-18(14,15)12-6-10-2-3-13(7-10)11-8-16-4-5-17-9-11/h10-12H,2-9H2,1H3
• InChIKey: KXDURDYHSMXCKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.298436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2816472
• LogD (pH = 7.4): -1.5694376
• Log P: -0.27356896
• 摩尔折射率: 80.8923 cm^3
• 极化性: 32.515503 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 0.53
• LOG S: -0.91
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3