[(3R,4S)-1-[(4-ethoxyphenyl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 783904
• 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)CN1CCN(CCC1)C)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1C[C@H]([C@H](C1)CO)CN1CCCN(CC1)C
• InChI: InChI=1S/C21H35N3O2/c1-3-26-21-7-5-18(6-8-21)13-24-15-19(20(16-24)17-25)14-23-10-4-9-22(2)11-12-23/h5-8,19-20,25H,3-4,9-17H2,1-2H3/t19-,20-/m1/s1
• InChIKey: ZQYZQFWBPVNXBM-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(4-ethoxyphenyl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(4-ethoxyphenyl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-(4-ethoxybenzyl)-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): -5.2431874
• LogD (pH = 7.4): -2.3733501
• Log P: 1.0751045
• 摩尔折射率: 108.5988 cm^3
• 极化性: 42.378105 Å^3
• 极化表面积: 39.18 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: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -1.92
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7