N-(1,4-dithiepan-6-yl)-1-[(6-methylpyridin-2-yl)methyl]azepan-3-amine

• ChemBase编号: 521956
• 分子式: C18H29N3S2
• 平均质量: 351.57296
• 单一同位素质量: 351.18028994
• SMILES: N1(Cc2nc(ccc2)C)CC(NC2CSCCSC2)CCCC1
• Canonical SMILES: Cc1cccc(n1)CN1CCCCC(C1)NC1CSCCSC1
• InChI: InChI=1S/C18H29N3S2/c1-15-5-4-7-16(19-15)11-21-8-3-2-6-17(12-21)20-18-13-22-9-10-23-14-18/h4-5,7,17-18,20H,2-3,6,8-14H2,1H3
• InChIKey: FDZJWYAPTUHRQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dithiepan-6-yl)-1-[(6-methylpyridin-2-yl)methyl]azepan-3-amine
• IUPAC传统名: N-(1,4-dithiepan-6-yl)-1-[(6-methylpyridin-2-yl)methyl]azepan-3-amine
• 别名: N-1,4-dithiepan-6-yl-1-[(6-methylpyridin-2-yl)methyl]azepan-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9980187
• LogD (pH = 7.4): 0.16131055
• Log P: 2.4091516
• 摩尔折射率: 103.4091 cm^3
• 极化性: 41.029022 Å^3
• 极化表面积: 28.16 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: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -1.26
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 4