[(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(4-methoxy-2-methylphenyl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 858606
• 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(CC1)CC)Cc1c(cc(cc1)OC)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)Cc1ccc(cc1C)OC
• InChI: InChI=1S/C21H35N3O2/c1-4-22-7-9-23(10-8-22)13-19-14-24(15-20(19)16-25)12-18-5-6-21(26-3)11-17(18)2/h5-6,11,19-20,25H,4,7-10,12-16H2,1-3H3/t19-,20-/m1/s1
• InChIKey: WQRIQOPJUSPIFV-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(4-methoxy-2-methylphenyl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(4-methoxy-2-methylphenyl)methyl]pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(4-methoxy-2-methylbenzyl)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): -4.565107
• LogD (pH = 7.4): -1.483014
• Log P: 1.5285661
• 摩尔折射率: 108.7746 cm^3
• 极化性: 42.300014 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: 0.95
• LOG S: -1.64
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7