N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1,4-dithiepan-6-amine

• ChemBase编号: 678275
• 分子式: C12H24N2S2
• 平均质量: 260.46236
• 单一同位素质量: 260.13809078
• SMILES: N1(CC(CNC2CSCCSC2)(CC1)C)C
• Canonical SMILES: CN1CCC(C1)(C)CNC1CSCCSC1
• InChI: InChI=1S/C12H24N2S2/c1-12(3-4-14(2)10-12)9-13-11-7-15-5-6-16-8-11/h11,13H,3-10H2,1-2H3
• InChIKey: WWAQOULLKQTCFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1,4-dithiepan-6-amine
• IUPAC传统名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1,4-dithiepan-6-amine
• 别名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1,4-dithiepan-6-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -4.1800737
• LogD (pH = 7.4): -1.803862
• Log P: 1.3374776
• 摩尔折射率: 76.965 cm^3
• 极化性: 30.562912 Å^3
• 极化表面积: 15.27 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: 2
• 质子供体: 1
• Log P: 1.72
• LOG S: -1.56
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 3