[(3R,4R)-4-[(dimethylamino)methyl]-1-{[3-(3-methoxyphenyl)phenyl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 828456
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)Cc1cc(c2cc(OC)ccc2)ccc1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)CN1C[C@H]([C@H](C1)CO)CN(C)C
• InChI: InChI=1S/C22H30N2O2/c1-23(2)13-20-14-24(15-21(20)16-25)12-17-6-4-7-18(10-17)19-8-5-9-22(11-19)26-3/h4-11,20-21,25H,12-16H2,1-3H3/t20-,21-/m1/s1
• InChIKey: OTUAWQBUAHXLNW-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-{[3-(3-methoxyphenyl)phenyl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-{[3-(3-methoxyphenyl)phenyl]methyl}pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(3'-methoxybiphenyl-3-yl)methyl]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): -3.0629697
• LogD (pH = 7.4): -0.50264335
• Log P: 2.4584424
• 摩尔折射率: 108.0709 cm^3
• 极化性: 43.383068 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.83
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7