2-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 702873
• 分子式: C21H32N2O2S2
• 平均质量: 408.62098
• 单一同位素质量: 408.19052027
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(C2CSCCSC2)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)C1CSCCSC1
• InChI: InChI=1S/C21H32N2O2S2/c1-24-20-10-16-5-7-23(12-17(16)11-21(20)25-2)18-4-3-6-22(13-18)19-14-26-8-9-27-15-19/h10-11,18-19H,3-9,12-15H2,1-2H3
• InChIKey: XFKUSZFLGDIREP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• 别名: 2-[1-(1,4-dithiepan-6-yl)-3-piperidinyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.32499376
• LogD (pH = 7.4): 1.0325722
• Log P: 3.077007
• 摩尔折射率: 118.4264 cm^3
• 极化性: 46.216213 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 3.49
• LOG S: -2.71
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 2