(2R,3R)-3-amino-1'-(quinoline-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 749474
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)c1c3c(nccc3)ccc1)CC2
• Canonical SMILES: N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)c1cccc2c1cccn2
• InChI: InChI=1S/C23H23N3O2/c24-20-17-5-1-2-8-18(17)23(21(20)27)10-13-26(14-11-23)22(28)16-6-3-9-19-15(16)7-4-12-25-19/h1-9,12,20-21,27H,10-11,13-14,24H2/t20-,21+/m1/s1
• InChIKey: FWBQHZHGBVRSLJ-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-(quinoline-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-(quinoline-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-(5-quinolinylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.9285965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1396759
• LogD (pH = 7.4): 0.09326182
• Log P: 1.7931356
• 摩尔折射率: 107.7313 cm^3
• 极化性: 42.967133 Å^3
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.74
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 1