1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase编号: 670887
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)CN(Cc1ccncc1)C
• InChI: InChI=1S/C20H33N5O2/c1-22-7-9-24(10-8-22)12-18-13-25(14-19(18)16-26)20(27)15-23(2)11-17-3-5-21-6-4-17/h3-6,18-19,26H,7-16H2,1-2H3/t18-,19-/m1/s1
• InChIKey: HVQVKWUJXNIQMO-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: {(3R*,4R*)-4-[(4-methylpiperazin-1-yl)methyl]-1-[N-methyl-N-(pyridin-4-ylmethyl)glycyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.5479994
• LogD (pH = 7.4): -2.5366354
• Log P: -1.2832716
• 摩尔折射率: 108.0649 cm^3
• 极化性: 41.999557 Å^3
• 极化表面积: 63.15 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: 6
• 质子供体: 1
• Log P: -1.41
• LOG S: -0.74
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 7