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

• ChemBase编号: 818539
• 分子式: C22H37N3O2
• 平均质量: 375.54808
• 单一同位素质量: 375.28857744
• SMILES: c1(c(c(cc(c1)C)C)OC)CN1C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1cc(C)cc(c1OC)C
• InChI: InChI=1S/C22H37N3O2/c1-17-10-18(2)22(27-4)19(11-17)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: XXJCYPGURFXYKY-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-(2-methoxy-3,5-dimethylbenzyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.629102
• LogD (pH = 7.4): -1.7697448
• Log P: 1.7451392
• 摩尔折射率: 113.9326 cm^3
• 极化性: 44.06614 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