[(3R,4R)-1-(3-ethyl-1H-indole-2-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 778370
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CC2)C)[nH]c2c(c1CC)cccc2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1[nH]c2c(c1CC)cccc2
• InChI: InChI=1S/C22H32N4O2/c1-3-18-19-6-4-5-7-20(19)23-21(18)22(28)26-13-16(17(14-26)15-27)12-25-10-8-24(2)9-11-25/h4-7,16-17,23,27H,3,8-15H2,1-2H3/t16-,17-/m1/s1
• InChIKey: CBCCKBKANBAIRF-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3-ethyl-1H-indole-2-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3-ethyl-1H-indole-2-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(3-ethyl-1H-indol-2-yl)carbonyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.398799
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7663348
• LogD (pH = 7.4): -0.02285528
• Log P: 1.1493568
• 摩尔折射率: 113.4569 cm^3
• 极化性: 44.458714 Å^3
• 极化表面积: 62.81 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: 2
• Log P: -0.73
• LOG S: -2.69
• 极化表面积: 62.81 Å^2
• 可自由旋转的化学键: 5