[(3R,4S)-1-[(2,3-dichlorophenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 855244
• 分子式: C18H27Cl2N3O
• 平均质量: 372.33248
• 单一同位素质量: 371.15311786
• SMILES: N1(Cc2c(c(Cl)ccc2)Cl)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1cccc(c1Cl)Cl
• InChI: InChI=1S/C18H27Cl2N3O/c1-21-5-7-22(8-6-21)10-15-11-23(12-16(15)13-24)9-14-3-2-4-17(19)18(14)20/h2-4,15-16,24H,5-13H2,1H3/t15-,16-/m1/s1
• InChIKey: IQFSYXYZYSXGBR-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(2,3-dichlorophenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(2,3-dichlorophenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-(2,3-dichlorobenzyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8562765
• LogD (pH = 7.4): 0.42591518
• Log P: 2.0240974
• 摩尔折射率: 102.1312 cm^3
• 极化性: 39.931667 Å^3
• 极化表面积: 29.95 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: 1.1
• LOG S: -1.85
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5