N-[(2R,3R)-2-(benzyloxy)-1'-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 341166
• 分子式: C31H34N4O2
• 平均质量: 494.62726
• 单一同位素质量: 494.26817635
• SMILES: c1(nc2c(n1C)cccc2)CN1CCC2([C@H]([C@@H](c3c2cccc3)NC(=O)C)OCc2ccccc2)CC1
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccccc1)CCN(CC2)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C31H34N4O2/c1-22(36)32-29-24-12-6-7-13-25(24)31(30(29)37-21-23-10-4-3-5-11-23)16-18-35(19-17-31)20-28-33-26-14-8-9-15-27(26)34(28)2/h3-15,29-30H,16-21H2,1-2H3,(H,32,36)/t29-,30+/m1/s1
• InChIKey: JPLMOMKMVMOREC-IHLOFXLRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-(benzyloxy)-1'-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: N-[(2R,3R)-2-(benzyloxy)-1'-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: N-{(2R*,3R*)-2-(benzyloxy)-1'-[(1-methyl-1H-benzimidazol-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.469124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0186543
• LogD (pH = 7.4): 3.6769502
• Log P: 4.0484324
• 摩尔折射率: 145.4227 cm^3
• 极化性: 57.854637 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 4.27
• LOG S: -5.71
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6