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

• ChemBase编号: 713471
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)Cc1cc(CN2CCCC2)c(cc1)OC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1ccc(c(c1)CN1CCCC1)OC
• InChI: InChI=1S/C21H35N3O2/c1-22(2)12-19-14-24(15-20(19)16-25)11-17-6-7-21(26-3)18(10-17)13-23-8-4-5-9-23/h6-7,10,19-20,25H,4-5,8-9,11-16H2,1-3H3/t19-,20-/m1/s1
• InChIKey: XGQFMYYFKLKKIR-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)benzyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.6412625
• LogD (pH = 7.4): -2.4728854
• Log P: 1.1584114
• 摩尔折射率: 109.0184 cm^3
• 极化性: 42.373497 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.49
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8