N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-1,4-dithiepan-6-amine

• ChemBase编号: 772885
• 分子式: C16H25N3OS2
• 平均质量: 339.5192
• 单一同位素质量: 339.14390444
• SMILES: N1(C(CNC2CSCCSC2)c2cnccc2)CCOCC1
• Canonical SMILES: O1CCN(CC1)C(c1cccnc1)CNC1CSCCSC1
• InChI: InChI=1S/C16H25N3OS2/c1-2-14(10-17-3-1)16(19-4-6-20-7-5-19)11-18-15-12-21-8-9-22-13-15/h1-3,10,15-16,18H,4-9,11-13H2
• InChIKey: BDPLAQJJFKYZDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-1,4-dithiepan-6-amine
• IUPAC传统名: N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-1,4-dithiepan-6-amine
• 别名: 1,4-dithiepan-6-yl(2-morpholin-4-yl-2-pyridin-3-ylethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9372085
• LogD (pH = 7.4): -0.50264186
• Log P: 1.127443
• 摩尔折射率: 96.2723 cm^3
• 极化性: 38.09536 Å^3
• 极化表面积: 37.39 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: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -0.66
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 5