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

• ChemBase编号: 413109
• 分子式: C23H36N2O3
• 平均质量: 388.54354
• 单一同位素质量: 388.27259302
• SMILES: N1(C(=O)C2(c3ccccc3)CCCCC2)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)C1(CCCCC1)c1ccccc1)C
• InChI: InChI=1S/C23H36N2O3/c1-24(13-14-28-2)15-19-16-25(17-20(19)18-26)22(27)23(11-7-4-8-12-23)21-9-5-3-6-10-21/h3,5-6,9-10,19-20,26H,4,7-8,11-18H2,1-2H3/t19-,20-/m1/s1
• InChIKey: QRETXXOVFCVGDK-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(1-phenylcyclohexanecarbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(1-phenylcyclohexanecarbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(1-phenylcyclohexyl)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): -0.9405768
• LogD (pH = 7.4): 0.6809439
• Log P: 2.2276547
• 摩尔折射率: 112.9718 cm^3
• 极化性: 44.22164 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: 1.54
• LOG S: -3.35
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8