[(3R,4S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 379948
• 分子式: C22H37N3O2
• 平均质量: 375.54808
• 单一同位素质量: 375.28857744
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C22H37N3O2/c1-17-11-22(27-4)18(2)10-19(17)12-25-14-20(21(15-25)16-26)13-24-7-5-6-23(3)8-9-24/h10-11,20-21,26H,5-9,12-16H2,1-4H3/t20-,21-/m1/s1
• InChIKey: HTLLMSHRXMUBMP-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-(4-methoxy-2,5-dimethylbenzyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]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): -4.7655253
• LogD (pH = 7.4): -2.0408263
• Log P: 1.7451392
• 摩尔折射率: 113.9326 cm^3
• 极化性: 44.06642 Å^3
• 极化表面积: 39.18 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: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.36
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 6