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

• ChemBase编号: 482693
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCOC)C)(CC1)c1ccc(cc1)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)C1(CC1)c1ccc(cc1)C)C
• InChI: InChI=1S/C21H32N2O3/c1-16-4-6-19(7-5-16)21(8-9-21)20(25)23-13-17(18(14-23)15-24)12-22(2)10-11-26-3/h4-7,17-18,24H,8-15H2,1-3H3/t17-,18-/m1/s1
• InChIKey: CZONAZCVCIJJKV-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7608603
• LogD (pH = 7.4): -0.1393407
• Log P: 1.4073701
• 摩尔折射率: 104.21 cm^3
• 极化性: 40.45992 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: 0.31
• LOG S: -3.4
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8