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

• ChemBase编号: 630265
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(C(=O)c2ccc(cc2)CC)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)CC)C
• InChI: InChI=1S/C19H30N2O3/c1-4-15-5-7-16(8-6-15)19(23)21-12-17(18(13-21)14-22)11-20(2)9-10-24-3/h5-8,17-18,22H,4,9-14H2,1-3H3/t17-,18-/m1/s1
• InChIKey: IKDSGZKAVXSMSO-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(4-ethylbenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(4-ethylbenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(4-ethylbenzoyl)-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): -1.9317275
• LogD (pH = 7.4): -0.3102046
• Log P: 1.2364987
• 摩尔折射率: 97.4863 cm^3
• 极化性: 37.289375 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: -0.44
• LOG S: -2.57
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8