N-[(2R,3R)-2-hydroxy-1'-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide

• ChemBase编号: 524183
• 分子式: C30H30N2O5
• 平均质量: 498.5696
• 单一同位素质量: 498.21547207
• SMILES: C12([C@H]([C@H](NC(=O)c3ccccc3)c3c1cccc3)O)CCN(C(=O)c1oc(C#CC(O)(C)C)cc1)CC2
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)N1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C30H30N2O5/c1-29(2,36)15-14-21-12-13-24(37-21)28(35)32-18-16-30(17-19-32)23-11-7-6-10-22(23)25(26(30)33)31-27(34)20-8-4-3-5-9-20/h3-13,25-26,33,36H,16-19H2,1-2H3,(H,31,34)/t25-,26+/m1/s1
• InChIKey: DXZFUPGTVLLEAX-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-hydroxy-1'-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-1'-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• 别名: N-{(2R*,3R*)-2-hydroxy-1'-[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-furoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.382094
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6923957
• LogD (pH = 7.4): 2.6923952
• Log P: 2.6923957
• 摩尔折射率: 137.6975 cm^3
• 极化性: 52.835987 Å^3
• 极化表面积: 103.01 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: 5
• 质子供体: 3
• Log P: 1.23
• LOG S: -7.45
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 5