N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]quinoline-2-carboxamide

• ChemBase编号: 457394
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: [C@H]1(NC(=O)c2nc3c(cc2)cccc3)[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: O[C@H]1[C@H](NC(=O)c2ccc3c(n2)cccc3)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C23H23N3O2/c27-21-20(16-6-2-3-7-17(16)23(21)11-13-24-14-12-23)26-22(28)19-10-9-15-5-1-4-8-18(15)25-19/h1-10,20-21,24,27H,11-14H2,(H,26,28)/t20-,21+/m1/s1
• InChIKey: YQRVZZBWQXBMKC-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]quinoline-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]quinoline-2-carboxamide
• 别名: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.891736
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.809653
• LogD (pH = 7.4): 0.12477013
• Log P: 2.3878903
• 摩尔折射率: 107.2372 cm^3
• 极化性: 42.97125 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.24
• LOG S: -3.84
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 2