N-[2,2-dimethyl-3-(morpholin-4-yl)propyl]-N-(1,3-thiazol-2-ylmethyl)cyclopropanamine

• ChemBase编号: 633364
• 分子式: C16H27N3OS
• 平均质量: 309.47008
• 单一同位素质量: 309.1874835
• SMILES: N(C1CC1)(CC(CN1CCOCC1)(C)C)Cc1nccs1
• Canonical SMILES: CC(CN(C1CC1)Cc1nccs1)(CN1CCOCC1)C
• InChI: InChI=1S/C16H27N3OS/c1-16(2,12-18-6-8-20-9-7-18)13-19(14-3-4-14)11-15-17-5-10-21-15/h5,10,14H,3-4,6-9,11-13H2,1-2H3
• InChIKey: SJDLKPMVSNYMKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2,2-dimethyl-3-(morpholin-4-yl)propyl]-N-(1,3-thiazol-2-ylmethyl)cyclopropanamine
• IUPAC传统名: N-[2,2-dimethyl-3-(morpholin-4-yl)propyl]-N-(1,3-thiazol-2-ylmethyl)cyclopropanamine
• 别名: N-(2,2-dimethyl-3-morpholin-4-ylpropyl)-N-(1,3-thiazol-2-ylmethyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7648368
• LogD (pH = 7.4): 1.3211936
• Log P: 1.9439453
• 摩尔折射率: 87.0656 cm^3
• 极化性: 34.329426 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.27
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7