[(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[4-(propan-2-yl)benzoyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 538590
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(C(=O)c2ccc(cc2)C(C)C)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C20H32N2O3/c1-15(2)16-5-7-17(8-6-16)20(24)22-12-18(19(13-22)14-23)11-21(3)9-10-25-4/h5-8,15,18-19,23H,9-14H2,1-4H3/t18-,19-/m1/s1
• InChIKey: NFZNQIBGMMOGKT-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[4-(propan-2-yl)benzoyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(4-isopropylbenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(4-isopropylbenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6447084
• LogD (pH = 7.4): -0.023185512
• Log P: 1.5235177
• 摩尔折射率: 102.0349 cm^3
• 极化性: 39.129658 Å^3
• 极化表面积: 53.01 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: 1
• Log P: -0.09
• LOG S: -2.97
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8