4-{2-methyl-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]propan-2-yl}morpholine

• ChemBase编号: 354211
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: N1(CC(N2CCOCC2)(C)C)C(c2ncccc2)CCC1
• Canonical SMILES: CC(N1CCOCC1)(CN1CCCC1c1ccccn1)C
• InChI: InChI=1S/C17H27N3O/c1-17(2,20-10-12-21-13-11-20)14-19-9-5-7-16(19)15-6-3-4-8-18-15/h3-4,6,8,16H,5,7,9-14H2,1-2H3
• InChIKey: KYZZDAPGFRGMMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methyl-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]propan-2-yl}morpholine
• IUPAC传统名: 4-{2-methyl-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]propan-2-yl}morpholine
• 别名: 4-[1,1-dimethyl-2-(2-pyridin-2-ylpyrrolidin-1-yl)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1917087
• LogD (pH = 7.4): 0.5218073
• Log P: 1.8934915
• 摩尔折射率: 85.3585 cm^3
• 极化性: 33.82198 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 1.23
• LOG S: -0.05
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4