1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one

• ChemBase编号: 654177
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H32N4O2/c1-24-8-10-25(11-9-24)13-18-14-26(15-19(18)16-27)22(28)7-6-17-12-23-21-5-3-2-4-20(17)21/h2-5,12,18-19,23,27H,6-11,13-16H2,1H3/t18-,19-/m1/s1
• InChIKey: YAQQYLPHAXPULU-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]-3-(1H-indol-3-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
• 别名: {(3R*,4R*)-1-[3-(1H-indol-3-yl)propanoyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.345942
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1971333
• LogD (pH = 7.4): -0.44830254
• Log P: 0.69609976
• 摩尔折射率: 112.5896 cm^3
• 极化性: 44.749554 Å^3
• 极化表面积: 62.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.16
• LOG S: -3.45
• 极化表面积: 62.81 Å^2
• 可自由旋转的化学键: 6