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

• ChemBase编号: 348312
• 分子式: C23H30N2O
• 平均质量: 350.4971
• 单一同位素质量: 350.23581359
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCC1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H30N2O/c26-18-23-17-25(16-22(23)15-24-12-4-5-13-24)14-19-8-10-21(11-9-19)20-6-2-1-3-7-20/h1-3,6-11,22-23,26H,4-5,12-18H2/t22-,23-/m1/s1
• InChIKey: JGXYDXKAXCYMMH-DHIUTWEWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.69709
• LogD (pH = 7.4): -0.22511676
• Log P: 3.0219114
• 摩尔折射率: 109.1487 cm^3
• 极化性: 43.863792 Å^3
• 极化表面积: 26.71 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: 3.17
• LOG S: -3.46
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6