5-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole

• ChemBase编号: 708102
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: c1(C(=O)N2C(c3c(C)cccc3)CCC2)sc(nc1)CN1CCCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccc1C)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C20H25N3OS/c1-15-7-2-3-8-16(15)17-9-6-12-23(17)20(24)18-13-21-19(25-18)14-22-10-4-5-11-22/h2-3,7-8,13,17H,4-6,9-12,14H2,1H3
• InChIKey: VUZJTNORUAVKKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole
• IUPAC传统名: 5-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole
• 别名: 5-{[2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1351225
• LogD (pH = 7.4): 3.13342
• Log P: 3.1862903
• 摩尔折射率: 102.198 cm^3
• 极化性: 38.9519 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.9
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4