2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 600801
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: C1(N2C[C@H](O[C@H](C2)C)C)(C(=O)NCc2nc3n(c2)cccc3)Cc2c(C1)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C24H28N4O2/c1-17-14-28(15-18(2)30-17)24(11-19-7-3-4-8-20(19)12-24)23(29)25-13-21-16-27-10-6-5-9-22(27)26-21/h3-10,16-18H,11-15H2,1-2H3,(H,25,29)/t17-,18+
• InChIKey: PKAXEBXAOYHYGG-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-1,3-dihydroindene-2-carboxamide
• 别名: 2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.583947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1269139
• LogD (pH = 7.4): 2.555281
• Log P: 2.6327214
• 摩尔折射率: 117.0597 cm^3
• 极化性: 45.101204 Å^3
• 极化表面积: 58.87 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: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.19
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4