(3S,4S)-1-({4-[methyl(phenyl)amino]phenyl}methyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 840469
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: [C@@H]1(N2CCN(CC2)C)[C@H](CN(C1)Cc1ccc(N(c2ccccc2)C)cc1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1ccc(cc1)N(c1ccccc1)C
• InChI: InChI=1S/C23H32N4O/c1-24-12-14-27(15-13-24)22-17-26(18-23(22)28)16-19-8-10-21(11-9-19)25(2)20-6-4-3-5-7-20/h3-11,22-23,28H,12-18H2,1-2H3/t22-,23-/m0/s1
• InChIKey: XBWFFUSCMRTIPH-GOTSBHOMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.184845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2488341
• LogD (pH = 7.4): 0.9748067
• Log P: 2.7019157
• 摩尔折射率: 115.7165 cm^3
• 极化性: 45.090355 Å^3
• 极化表面积: 33.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.04
• 极化表面积: 33.19 Å^2
• 可自由旋转的化学键: 5