5-{[(2R,3R)-2-methoxy-3-(2-methylpropanamido)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase编号: 389727
• 分子式: C25H28N4O5
• 平均质量: 464.51362
• 单一同位素质量: 464.20597002
• SMILES: [n+]1(c2c(no1)cc(C(=O)N1CCC3(c4c([C@@H](NC(=O)C(C)C)[C@@H]3OC)cccc4)CC1)cc2)[O-]
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)c1ccc3c(c1)no[n+]3[O-])cccc2
• InChI: InChI=1S/C25H28N4O5/c1-15(2)23(30)26-21-17-6-4-5-7-18(17)25(22(21)33-3)10-12-28(13-11-25)24(31)16-8-9-20-19(14-16)27-34-29(20)32/h4-9,14-15,21-22H,10-13H2,1-3H3,(H,26,30)/t21-,22+/m1/s1
• InChIKey: RNUVCAFZAXCJQZ-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2R,3R)-2-methoxy-3-(2-methylpropanamido)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC传统名: 5-{[(2R,3R)-2-methoxy-3-(2-methylpropanamido)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• 别名: N-{(2R*,3R*)-2-methoxy-1'-[(1-oxido-2,1,3-benzoxadiazol-5-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.050023
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4702998
• LogD (pH = 7.4): 1.4702991
• Log P: 1.4703
• 摩尔折射率: 147.0857 cm^3
• 极化性: 48.444607 Å^3
• 极化表面积: 111.61 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: 7
• 质子供体: 1
• Log P: 1.4
• LOG S: -5.05
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 2