2-(2-{[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 764477
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: [C@H]1([C@H](CN(C1)Cc1c(OCCO)cccc1)N(C)C)C1CC1
• Canonical SMILES: OCCOc1ccccc1CN1C[C@@H]([C@H](C1)C1CC1)N(C)C
• InChI: InChI=1S/C18H28N2O2/c1-19(2)17-13-20(12-16(17)14-7-8-14)11-15-5-3-4-6-18(15)22-10-9-21/h3-6,14,16-17,21H,7-13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: KSNFEBSAHDZKGS-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(2-{[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]methyl}phenoxy)ethanol
• 别名: 2-(2-{[(3S*,4R*)-3-cyclopropyl-4-(dimethylamino)-1-pyrrolidinyl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102156
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0027003
• LogD (pH = 7.4): -0.65340567
• Log P: 1.7809011
• 摩尔折射率: 89.7057 cm^3
• 极化性: 35.32072 Å^3
• 极化表面积: 35.94 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: 1
• Log P: 1.26
• LOG S: -1.49
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7