[(1-benzylpyrrolidin-3-yl)methyl](methyl)[2-methyl-2-(morpholin-4-yl)propyl]amine

• ChemBase编号: 392185
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: N1(C(CN(CC2CN(Cc3ccccc3)CC2)C)(C)C)CCOCC1
• Canonical SMILES: CN(CC(N1CCOCC1)(C)C)CC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C21H35N3O/c1-21(2,24-11-13-25-14-12-24)18-22(3)15-20-9-10-23(17-20)16-19-7-5-4-6-8-19/h4-8,20H,9-18H2,1-3H3
• InChIKey: ZWYAKSNNZKQWON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.360014
• LogD (pH = 7.4): -0.8632785
• Log P: 2.4963334
• 摩尔折射率: 106.3206 cm^3
• 极化性: 41.802513 Å^3
• 极化表面积: 18.95 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: 2.38
• LOG S: -2.74
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7