2-ethyl-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 793594
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N[C@H]2[C@@H](C3(c4c2cccc4)CCNCC3)OC)c(nc(o1)CC)C
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2oc(nc2C)CC)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C21H27N3O3/c1-4-16-23-13(2)18(27-16)20(25)24-17-14-7-5-6-8-15(14)21(19(17)26-3)9-11-22-12-10-21/h5-8,17,19,22H,4,9-12H2,1-3H3,(H,24,25)/t17-,19+/m1/s1
• InChIKey: ZJSRHANMTVSOOF-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-4-methyl-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.190672
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9147643
• LogD (pH = 7.4): -1.2144382
• Log P: 1.3043752
• 摩尔折射率: 102.6851 cm^3
• 极化性: 39.609905 Å^3
• 极化表面积: 76.39 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: 2
• Log P: 1.1
• LOG S: -2.83
• 极化表面积: 76.39 Å^2
• 可自由旋转的化学键: 4