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

• ChemBase编号: 472460
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: N1(C(=O)C2(c3ccccc3)CCCCC2)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)C1(CCCCC1)c1ccccc1)C
• InChI: InChI=1S/C22H34N2O2/c1-3-23(2)14-18-15-24(16-19(18)17-25)21(26)22(12-8-5-9-13-22)20-10-6-4-7-11-20/h4,6-7,10-11,18-19,25H,3,5,8-9,12-17H2,1-2H3/t18-,19-/m1/s1
• InChIKey: XHXVRNHUVYXSOV-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(1-phenylcyclohexanecarbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(1-phenylcyclohexanecarbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-[(1-phenylcyclohexyl)carbonyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.74829906
• LogD (pH = 7.4): 0.55290896
• Log P: 2.631438
• 摩尔折射率: 106.6769 cm^3
• 极化性: 41.69517 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.28
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6