[(3R,4S)-1-{[4-(cyclopentyloxy)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 701980
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1ccc(OC2CCCC2)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C23H37N3O2/c1-24-10-12-25(13-11-24)15-20-16-26(17-21(20)18-27)14-19-6-8-23(9-7-19)28-22-4-2-3-5-22/h6-9,20-22,27H,2-5,10-18H2,1H3/t20-,21-/m1/s1
• InChIKey: ARGXBDBDWHCTHP-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-{[4-(cyclopentyloxy)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-{[4-(cyclopentyloxy)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-[4-(cyclopentyloxy)benzyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.751782
• LogD (pH = 7.4): -0.5345252
• Log P: 2.0130386
• 摩尔折射率: 115.398 cm^3
• 极化性: 45.332825 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: 1.45
• LOG S: -2.26
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7