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

• ChemBase编号: 826224
• 分子式: C18H30N2O2
• 平均质量: 306.443
• 单一同位素质量: 306.23072821
• SMILES: [C@H]1([C@H](CN(C1)Cc1ccc(cc1)OCCO)N(C)C)C(C)C
• Canonical SMILES: OCCOc1ccc(cc1)CN1C[C@@H]([C@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C18H30N2O2/c1-14(2)17-12-20(13-18(17)19(3)4)11-15-5-7-16(8-6-15)22-10-9-21/h5-8,14,17-18,21H,9-13H2,1-4H3/t17-,18+/m1/s1
• InChIKey: HRTVRSZSDRWYPQ-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6757687
• LogD (pH = 7.4): -0.29864475
• Log P: 2.244627
• 摩尔折射率: 91.5079 cm^3
• 极化性: 36.05431 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: 1.77
• LOG S: -1.94
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7