3-{[(2S,5R)-5-({[2-(dimethylamino)ethyl](methyl)amino}methyl)oxolan-2-yl]methyl}-N,N-dimethylbenzamide

• ChemBase编号: 520650
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: C(=O)(c1cc(C[C@H]2O[C@@H](CN(CCN(C)C)C)CC2)ccc1)N(C)C
• Canonical SMILES: CN(C[C@H]1CC[C@H](O1)Cc1cccc(c1)C(=O)N(C)C)CCN(C)C
• InChI: InChI=1S/C20H33N3O2/c1-21(2)11-12-23(5)15-19-10-9-18(25-19)14-16-7-6-8-17(13-16)20(24)22(3)4/h6-8,13,18-19H,9-12,14-15H2,1-5H3/t18-,19+/m0/s1
• InChIKey: HLYLZWIXYNAFIP-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2S,5R)-5-({[2-(dimethylamino)ethyl](methyl)amino}methyl)oxolan-2-yl]methyl}-N,N-dimethylbenzamide
• IUPAC传统名: 3-{[(2S,5R)-5-({[2-(dimethylamino)ethyl](methyl)amino}methyl)oxolan-2-yl]methyl}-N,N-dimethylbenzamide
• 别名: 3-[((2S*,5R*)-5-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}tetrahydrofuran-2-yl)methyl]-N,N-dimethylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4776286
• LogD (pH = 7.4): 0.12066029
• Log P: 1.9982969
• 摩尔折射率: 104.1715 cm^3
• 极化性: 40.03974 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.21
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8