[(3R,4S)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 469760
• 分子式: C17H26Cl2N4O
• 平均质量: 373.32054
• 单一同位素质量: 372.14836683
• SMILES: c1(CN2C[C@H]([C@H](C2)CO)CN2CCN(CC2)C)c(Cl)cncc1Cl
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C17H26Cl2N4O/c1-21-2-4-22(5-3-21)8-13-9-23(10-14(13)12-24)11-15-16(18)6-20-7-17(15)19/h6-7,13-14,24H,2-5,8-12H2,1H3/t13-,14-/m1/s1
• InChIKey: PMKXONMYQKDOFF-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-[(3,5-dichloropyridin-4-yl)methyl]-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): -3.6507733
• LogD (pH = 7.4): -0.5803831
• Log P: 0.806425
• 摩尔折射率: 99.9743 cm^3
• 极化性: 39.059643 Å^3
• 极化表面积: 42.84 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: 5
• 质子供体: 1
• Log P: 0.25
• LOG S: -1.13
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5