[(3R,4S)-4-(morpholin-4-ylmethyl)-1-[(2-phenylphenyl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 540835
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)Cc1c(c2ccccc2)cccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1ccccc1c1ccccc1
• InChI: InChI=1S/C23H30N2O2/c26-18-22-17-25(16-21(22)15-24-10-12-27-13-11-24)14-20-8-4-5-9-23(20)19-6-2-1-3-7-19/h1-9,21-22,26H,10-18H2/t21-,22-/m1/s1
• InChIKey: TULZAGFSGJSIMG-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-(morpholin-4-ylmethyl)-1-[(2-phenylphenyl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-(morpholin-4-ylmethyl)-1-[(2-phenylphenyl)methyl]pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-1-(biphenyl-2-ylmethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7727556
• LogD (pH = 7.4): -0.22522856
• Log P: 2.3976133
• 摩尔折射率: 110.6822 cm^3
• 极化性: 44.50532 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: 2.07
• LOG S: -2.63
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6