N-[(2R,3R)-2-methoxy-1'-(2-methylpropanoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide

• ChemBase编号: 394961
• 分子式: C26H32N2O4
• 平均质量: 436.54328
• 单一同位素质量: 436.23620751
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)COc1ccccc1)cccc3)CCN(C(=O)C(C)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2c(C31CCN(CC3)C(=O)C(C)C)cccc2
• InChI: InChI=1S/C26H32N2O4/c1-18(2)25(30)28-15-13-26(14-16-28)21-12-8-7-11-20(21)23(24(26)31-3)27-22(29)17-32-19-9-5-4-6-10-19/h4-12,18,23-24H,13-17H2,1-3H3,(H,27,29)/t23-,24+/m1/s1
• InChIKey: YSMKGQLKSDAFNP-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-(2-methylpropanoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-(2-methylpropanoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• 别名: N-[(2R*,3R*)-1'-isobutyryl-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.776451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.003705
• LogD (pH = 7.4): 3.0037038
• Log P: 3.0037055
• 摩尔折射率: 122.498 cm^3
• 极化性: 48.025864 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -4.48
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4