N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 690880
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OCc1cnccc1)NC(=O)c1nocc1
• Canonical SMILES: O=C(c1nocc1)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCNCC2
• InChI: InChI=1S/C23H24N4O3/c28-22(19-7-13-30-27-19)26-20-17-5-1-2-6-18(17)23(8-11-24-12-9-23)21(20)29-15-16-4-3-10-25-14-16/h1-7,10,13-14,20-21,24H,8-9,11-12,15H2,(H,26,28)/t20-,21+/m1/s1
• InChIKey: BOFHCORUQZAOEN-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1,2-oxazole-3-carboxamide
• 别名: N-[(2R*,3R*)-2-(3-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.906388
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5345612
• LogD (pH = 7.4): -0.77468234
• Log P: 1.6554003
• 摩尔折射率: 111.9648 cm^3
• 极化性: 42.933456 Å^3
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.02
• LOG S: -1.72
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 5