5-[(3-cyclohexylpyrrolidin-1-yl)methyl]-2-(pyrrolidin-1-yl)-1,3-thiazole

• ChemBase编号: 791904
• 分子式: C18H29N3S
• 平均质量: 319.50796
• 单一同位素质量: 319.20821894
• SMILES: c1(ncc(s1)CN1CC(CC1)C1CCCCC1)N1CCCC1
• Canonical SMILES: C1CCC(CC1)C1CCN(C1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C18H29N3S/c1-2-6-15(7-3-1)16-8-11-20(13-16)14-17-12-19-18(22-17)21-9-4-5-10-21/h12,15-16H,1-11,13-14H2
• InChIKey: STSSOJCIOLVWBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-cyclohexylpyrrolidin-1-yl)methyl]-2-(pyrrolidin-1-yl)-1,3-thiazole
• IUPAC传统名: 5-[(3-cyclohexylpyrrolidin-1-yl)methyl]-2-(pyrrolidin-1-yl)-1,3-thiazole
• 别名: 5-[(3-cyclohexylpyrrolidin-1-yl)methyl]-2-pyrrolidin-1-yl-1,3-thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0117977
• LogD (pH = 7.4): 2.5353904
• Log P: 4.2763042
• 摩尔折射率: 94.1991 cm^3
• 极化性: 36.19523 Å^3
• 极化表面积: 19.37 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: 2
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.31
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4