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

• ChemBase编号: 344102
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC1CCSC1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC1CCSC1)C1CCCC1
• InChI: InChI=1S/C18H25N3O2S/c1-23-17-12(9-19-13-6-7-24-11-13)8-15-16(20-17)10-21(18(15)22)14-4-2-3-5-14/h8,13-14,19H,2-7,9-11H2,1H3
• InChIKey: XVDOPPZQXBNLMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.99779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5596178
• LogD (pH = 7.4): 1.1733081
• Log P: 1.872895
• 摩尔折射率: 96.9849 cm^3
• 极化性: 37.441906 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: 1.74
• LOG S: -3.22
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5