N-[(2R,3R)-2-hydroxy-1'-[(8-methoxyquinolin-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide

• ChemBase编号: 675789
• 分子式: C31H31N3O3
• 平均质量: 493.59614
• 单一同位素质量: 493.23654187
• SMILES: C12([C@H]([C@H](NC(=O)c3ccccc3)c3c1cccc3)O)CCN(Cc1nc3c(OC)cccc3cc1)CC2
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C31H31N3O3/c1-37-26-13-7-10-21-14-15-23(32-27(21)26)20-34-18-16-31(17-19-34)25-12-6-5-11-24(25)28(29(31)35)33-30(36)22-8-3-2-4-9-22/h2-15,28-29,35H,16-20H2,1H3,(H,33,36)/t28-,29+/m1/s1
• InChIKey: BFZZIWCZWGJELH-WDYNHAJCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-hydroxy-1'-[(8-methoxyquinolin-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-1'-[(8-methoxyquinolin-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• 别名: N-{(2R*,3R*)-2-hydroxy-1'-[(8-methoxy-2-quinolinyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.873751
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7618632
• LogD (pH = 7.4): 3.4913526
• Log P: 4.033362
• 摩尔折射率: 143.4575 cm^3
• 极化性: 56.92921 Å^3
• 极化表面积: 74.69 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: 2
• Log P: 4.09
• LOG S: -5.71
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 4