N-[(2R,3R)-1'-[3-(4-methylphenyl)propanoyl]-2-(pyridin-4-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 381810
• 分子式: C31H35N3O3
• 平均质量: 497.6279
• 单一同位素质量: 497.267842
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)C)OCc1ccncc1)CCN(C(=O)CCc1ccc(cc1)C)CC2
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccncc1)CCN(CC2)C(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C31H35N3O3/c1-22-7-9-24(10-8-22)11-12-28(36)34-19-15-31(16-20-34)27-6-4-3-5-26(27)29(33-23(2)35)30(31)37-21-25-13-17-32-18-14-25/h3-10,13-14,17-18,29-30H,11-12,15-16,19-21H2,1-2H3,(H,33,35)/t29-,30+/m1/s1
• InChIKey: WHWGYJIHZGJQND-IHLOFXLRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[3-(4-methylphenyl)propanoyl]-2-(pyridin-4-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: N-[(2R,3R)-1'-[3-(4-methylphenyl)propanoyl]-2-(pyridin-4-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: N-[(2R*,3R*)-1'-[3-(4-methylphenyl)propanoyl]-2-(4-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.240376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4379826
• LogD (pH = 7.4): 3.5408788
• Log P: 3.5424104
• 摩尔折射率: 144.1543 cm^3
• 极化性: 55.965824 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -6.07
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7