[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl](methyl)[(2-methyl-1,3-thiazol-4-yl)methyl]amine

• ChemBase编号: 377683
• 分子式: C15H27N3S
• 平均质量: 281.45998
• 单一同位素质量: 281.19256888
• SMILES: n1c(csc1C)CN(CC(CN1CCCC1)(C)C)C
• Canonical SMILES: CN(Cc1csc(n1)C)CC(CN1CCCC1)(C)C
• InChI: InChI=1S/C15H27N3S/c1-13-16-14(10-19-13)9-17(4)11-15(2,3)12-18-7-5-6-8-18/h10H,5-9,11-12H2,1-4H3
• InChIKey: VQPJYLJDJBKZFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2,2-dimethyl-3-(pyrrolidin-1-yl)propyl](methyl)[(2-methyl-1,3-thiazol-4-yl)methyl]amine
• IUPAC传统名: [2,2-dimethyl-3-(pyrrolidin-1-yl)propyl](methyl)[(2-methyl-1,3-thiazol-4-yl)methyl]amine
• 别名: (2,2-dimethyl-3-pyrrolidin-1-ylpropyl)methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amine

理论计算性质

Provided by Chembridge

• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -2.49

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8113111
• LogD (pH = 7.4): -0.3695235
• Log P: 2.2340488
• 摩尔折射率: 82.9124 cm^3
• 极化性: 32.441307 Å^3
• 极化表面积: 19.37 Å^2