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

• ChemBase编号: 454478
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(C(=O)C2(c3ccccc3)CCCC2)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)C1(CCCC1)c1ccccc1)C
• InChI: InChI=1S/C22H34N2O3/c1-23(12-13-27-2)14-18-15-24(16-19(18)17-25)21(26)22(10-6-7-11-22)20-8-4-3-5-9-20/h3-5,8-9,18-19,25H,6-7,10-17H2,1-2H3/t18-,19-/m1/s1
• InChIKey: MNVMBMSDXKBNOO-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(1-phenylcyclopentanecarbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(1-phenylcyclopentanecarbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(1-phenylcyclopentyl)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): -1.3851448
• LogD (pH = 7.4): 0.23637524
• Log P: 1.783086
• 摩尔折射率: 108.3708 cm^3
• 极化性: 42.3793 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: 0.97
• LOG S: -2.76
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8