3-{[(1,4-dithiepan-6-yl)amino]methyl}-6-ethyl-2-methoxy-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 435315
• 分子式: C16H23N3O2S2
• 平均质量: 353.50272
• 单一同位素质量: 353.12316899
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC1CSCCSC1)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC1CSCCSC1
• InChI: InChI=1S/C16H23N3O2S2/c1-3-19-8-14-13(16(19)20)6-11(15(18-14)21-2)7-17-12-9-22-4-5-23-10-12/h6,12,17H,3-5,7-10H2,1-2H3
• InChIKey: NLUDFTQALFMXPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1,4-dithiepan-6-yl)amino]methyl}-6-ethyl-2-methoxy-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 3-[(1,4-dithiepan-6-ylamino)methyl]-6-ethyl-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 3-[(1,4-dithiepan-6-ylamino)methyl]-6-ethyl-2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 14.011522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0559666
• LogD (pH = 7.4): 0.6527922
• Log P: 1.1918176
• 摩尔折射率: 97.938 cm^3
• 极化性: 37.554405 Å^3
• 极化表面积: 54.46 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: 1.2
• LOG S: -2.8
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5