[2-(4-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}phenoxy)ethyl]dimethylamine

• ChemBase编号: 459186
• 分子式: C17H28N2O2
• 平均质量: 292.41642
• 单一同位素质量: 292.21507815
• SMILES: N1(Cc2ccc(cc2)OCCN(C)C)[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1Cc1ccc(cc1)OCCN(C)C
• InChI: InChI=1S/C17H28N2O2/c1-18(2)11-12-21-17-8-6-15(7-9-17)13-19-10-4-5-16(19)14-20-3/h6-9,16H,4-5,10-14H2,1-3H3/t16-/m0/s1
• InChIKey: OXRKMZJQATZKHQ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}phenoxy)ethyl]dimethylamine
• IUPAC传统名: [2-(4-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}phenoxy)ethyl]dimethylamine
• 别名: 2-(4-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}phenoxy)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.041818
• LogD (pH = 7.4): -0.7353034
• Log P: 2.1942048
• 摩尔折射率: 87.3377 cm^3
• 极化性: 34.283836 Å^3
• 极化表面积: 24.94 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: 1.62
• LOG S: -1.71
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8