[(3R,4S)-1-{[3-(2-methylphenyl)phenyl]methyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 569835
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)Cc1cc(c2c(C)cccc2)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C24H32N2O2/c1-19-5-2-3-8-24(19)21-7-4-6-20(13-21)14-26-16-22(23(17-26)18-27)15-25-9-11-28-12-10-25/h2-8,13,22-23,27H,9-12,14-18H2,1H3/t22-,23-/m1/s1
• InChIKey: WGKXFUBMBXAAKS-DHIUTWEWSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-{[3-(2-methylphenyl)phenyl]methyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-{[3-(2-methylphenyl)phenyl]methyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-1-[(2'-methylbiphenyl-3-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2141188
• LogD (pH = 7.4): 0.6137456
• Log P: 2.9110348
• 摩尔折射率: 115.7234 cm^3
• 极化性: 46.270054 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.13
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6