N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-8-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 523693
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(nc2n(c1)cccc2C)C(=O)N[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: O[C@H]1[C@H](NC(=O)c2cn3c(n2)c(C)ccc3)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C22H24N4O2/c1-14-5-4-12-26-13-17(24-20(14)26)21(28)25-18-15-6-2-3-7-16(15)22(19(18)27)8-10-23-11-9-22/h2-7,12-13,18-19,23,27H,8-11H2,1H3,(H,25,28)/t18-,19+/m1/s1
• InChIKey: PQYSIXLSICQBIZ-MOPGFXCFSA-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]-8-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-8-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-8-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.634243
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.675711
• LogD (pH = 7.4): -0.7332373
• Log P: 1.5299606
• 摩尔折射率: 108.2355 cm^3
• 极化性: 41.057346 Å^3
• 极化表面积: 78.66 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: 1.97
• LOG S: -3.63
• 极化表面积: 78.66 Å^2
• 可自由旋转的化学键: 2