(3R,4S)-4-[({3-[(4-ethylpiperazin-1-yl)methyl]-2,5-dimethylphenyl}methyl)(methyl)amino]oxolan-3-ol

• ChemBase编号: 775474
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: c1(c(c(CN2CCN(CC2)CC)cc(c1)C)C)CN([C@@H]1[C@@H](O)COC1)C
• Canonical SMILES: CCN1CCN(CC1)Cc1cc(C)cc(c1C)CN([C@H]1COC[C@@H]1O)C
• InChI: InChI=1S/C21H35N3O2/c1-5-23-6-8-24(9-7-23)13-19-11-16(2)10-18(17(19)3)12-22(4)20-14-26-15-21(20)25/h10-11,20-21,25H,5-9,12-15H2,1-4H3/t20-,21-/m0/s1
• InChIKey: MMDNTEUQEKKNHP-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-[({3-[(4-ethylpiperazin-1-yl)methyl]-2,5-dimethylphenyl}methyl)(methyl)amino]oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-[({3-[(4-ethylpiperazin-1-yl)methyl]-2,5-dimethylphenyl}methyl)(methyl)amino]oxolan-3-ol
• 别名: (3R*,4S*)-4-[{3-[(4-ethylpiperazin-1-yl)methyl]-2,5-dimethylbenzyl}(methyl)amino]tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.744356
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2364273
• LogD (pH = 7.4): 0.21671298
• Log P: 2.2977414
• 摩尔折射率: 108.7317 cm^3
• 极化性: 42.23337 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: 1.34
• LOG S: -1.97
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 6