N-(2-{[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}quinolin-6-yl)acetamide

• ChemBase编号: 690696
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: [C@@H]1(N2CCN(CC2)C)[C@H](CN(C1)Cc1nc2c(cc(NC(=O)C)cc2)cc1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1ccc2c(n1)ccc(c2)NC(=O)C
• InChI: InChI=1S/C21H29N5O2/c1-15(27)22-17-5-6-19-16(11-17)3-4-18(23-19)12-25-13-20(21(28)14-25)26-9-7-24(2)8-10-26/h3-6,11,20-21,28H,7-10,12-14H2,1-2H3,(H,22,27)/t20-,21-/m0/s1
• InChIKey: OQDNEANOHYRJKZ-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}quinolin-6-yl)acetamide
• IUPAC传统名: N-(2-{[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}quinolin-6-yl)acetamide
• 别名: N-(2-{[(3S*,4S*)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}quinolin-6-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.942993
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5543365
• LogD (pH = 7.4): -0.52000105
• Log P: 0.5151508
• 摩尔折射率: 110.5957 cm^3
• 极化性: 43.98447 Å^3
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.55
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 4