8-(isoquinolin-5-yl)-2-(pyrrolidin-1-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase编号: 830203
• 分子式: C20H20N4OS
• 平均质量: 364.464
• 单一同位素质量: 364.13578228
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1c2c(cncc2)ccc1)N1CCCC1
• Canonical SMILES: O=C1NCc2c(C(C1)c1cccc3c1ccnc3)sc(n2)N1CCCC1
• InChI: InChI=1S/C20H20N4OS/c25-18-10-16(15-5-3-4-13-11-21-7-6-14(13)15)19-17(12-22-18)23-20(26-19)24-8-1-2-9-24/h3-7,11,16H,1-2,8-10,12H2,(H,22,25)
• InChIKey: MJPCEJHNOFCESY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(isoquinolin-5-yl)-2-(pyrrolidin-1-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 8-(isoquinolin-5-yl)-2-(pyrrolidin-1-yl)-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 8-isoquinolin-5-yl-2-pyrrolidin-1-yl-4,5,7,8-tetrahydro-6H-[1,3]thiazolo[4,5-c]azepin-6-one

理论计算性质

JChem

• Acid pKa: 13.867208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3661196
• LogD (pH = 7.4): 2.4851308
• Log P: 2.4869463
• 摩尔折射率: 102.1672 cm^3
• 极化性: 39.911415 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.37
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2