N-[(2R,3R)-1'-(dimethyl-1,2-oxazole-4-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide

• ChemBase编号: 359349
• 分子式: C28H31N3O5
• 平均质量: 489.56284
• 单一同位素质量: 489.22637111
• SMILES: c1(C(=O)N2CCC3(c4c([C@H]([C@@H]3OC)NC(=O)COc3ccccc3)cccc4)CC2)c(onc1C)C
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2c(C31CCN(CC3)C(=O)c1c(C)noc1C)cccc2
• InChI: InChI=1S/C28H31N3O5/c1-18-24(19(2)36-30-18)27(33)31-15-13-28(14-16-31)22-12-8-7-11-21(22)25(26(28)34-3)29-23(32)17-35-20-9-5-4-6-10-20/h4-12,25-26H,13-17H2,1-3H3,(H,29,32)/t25-,26+/m1/s1
• InChIKey: LIEHVFZDUKEUOK-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(dimethyl-1,2-oxazole-4-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• IUPAC传统名: N-[(2R,3R)-1'-(dimethyl-1,2-oxazole-4-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• 别名: N-{(2R*,3R*)-1'-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.0899725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3098252
• LogD (pH = 7.4): 2.3098266
• Log P: 2.3098347
• 摩尔折射率: 135.1503 cm^3
• 极化性: 51.417725 Å^3
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.29
• LOG S: -6.12
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 5