[2-methyl-2-(morpholin-4-yl)propyl][2-methyl-2-(morpholin-4-ylmethyl)propyl]amine

• ChemBase编号: 703119
• 分子式: C17H35N3O2
• 平均质量: 313.4787
• 单一同位素质量: 313.27292738
• SMILES: N1(C(CNCC(CN2CCOCC2)(C)C)(C)C)CCOCC1
• Canonical SMILES: CC(CN1CCOCC1)(CNCC(N1CCOCC1)(C)C)C
• InChI: InChI=1S/C17H35N3O2/c1-16(2,15-19-5-9-21-10-6-19)13-18-14-17(3,4)20-7-11-22-12-8-20/h18H,5-15H2,1-4H3
• InChIKey: YVQCQVZGWRNVGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-methyl-2-(morpholin-4-yl)propyl][2-methyl-2-(morpholin-4-ylmethyl)propyl]amine
• IUPAC传统名: [2-methyl-2-(morpholin-4-yl)propyl][2-methyl-2-(morpholin-4-ylmethyl)propyl]amine
• 别名: 2,2-dimethyl-N-[2-methyl-2-(4-morpholinyl)propyl]-3-(4-morpholinyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.976485
• LogD (pH = 7.4): -1.4929564
• Log P: 1.1361963
• 摩尔折射率: 91.5623 cm^3
• 极化性: 36.548416 Å^3
• 极化表面积: 36.97 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: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -2.29
• 极化表面积: 36.97 Å^2
• 可自由旋转的化学键: 7