7-fluoro-1-methyl-2-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 442344
• 分子式: C19H22FN3OS
• 平均质量: 359.4608832
• 单一同位素质量: 359.14676156
• SMILES: c1(C(=O)N2C(c3c(CC2)ccc(c3)F)C)sc(nc1)CN1CCCC1
• Canonical SMILES: CC1N(CCc2c1cc(F)cc2)C(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C19H22FN3OS/c1-13-16-10-15(20)5-4-14(16)6-9-23(13)19(24)17-11-21-18(25-17)12-22-7-2-3-8-22/h4-5,10-11,13H,2-3,6-9,12H2,1H3
• InChIKey: PGPFBTLFZOWTDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-1-methyl-2-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 7-fluoro-1-methyl-2-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 7-fluoro-1-methyl-2-{[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7553127
• LogD (pH = 7.4): 2.7536008
• Log P: 2.8064697
• 摩尔折射率: 97.8904 cm^3
• 极化性: 36.87052 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.9
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3