N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]quinoline-5-carboxamide

• ChemBase编号: 471302
• 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)c2c3c(nccc3)ccc2)[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: O=C(c1cccc2c1cccn2)N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C23H23N3O2/c27-21-20(17-5-1-2-8-18(17)23(21)10-13-24-14-11-23)26-22(28)16-6-3-9-19-15(16)7-4-12-25-19/h1-9,12,20-21,24,27H,10-11,13-14H2,(H,26,28)/t20-,21+/m1/s1
• InChIKey: WODYOYKBDDWUCY-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-5-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]quinoline-5-carboxamide
• 别名: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-5-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.699669
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1968334
• LogD (pH = 7.4): -0.26112428
• Log P: 2.00204
• 摩尔折射率: 107.6092 cm^3
• 极化性: 42.967144 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: 1.83
• LOG S: -3.49
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 2