N-[(2R,3R)-2-methoxy-1'-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide

• ChemBase编号: 611409
• 分子式: C26H28N4O4S
• 平均质量: 492.58992
• 单一同位素质量: 492.1831264
• SMILES: c1(C(=O)N2CCC3(c4c([C@H]([C@@H]3OC)NC(=O)COc3ccccc3)cccc4)CC2)c(nns1)C
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2c(C31CCN(CC3)C(=O)c1snnc1C)cccc2
• InChI: InChI=1S/C26H28N4O4S/c1-17-23(35-29-28-17)25(32)30-14-12-26(13-15-30)20-11-7-6-10-19(20)22(24(26)33-2)27-21(31)16-34-18-8-4-3-5-9-18/h3-11,22,24H,12-16H2,1-2H3,(H,27,31)/t22-,24+/m1/s1
• InChIKey: NWMZZACSUZCLNJ-VWNXMTODSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.99626
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4669046
• LogD (pH = 7.4): 2.466895
• Log P: 2.4669049
• 摩尔折射率: 132.6407 cm^3
• 极化性: 50.62853 Å^3
• 极化表面积: 93.65 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: 1.7
• LOG S: -5.2
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 5