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

• ChemBase编号: 374782
• 分子式: C28H34N2O5
• 平均质量: 478.57996
• 单一同位素质量: 478.2467722
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)COc1ccccc1)cccc3)CCN(C(=O)C(=O)CC(C)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2c(C31CCN(CC3)C(=O)C(=O)CC(C)C)cccc2
• InChI: InChI=1S/C28H34N2O5/c1-19(2)17-23(31)27(33)30-15-13-28(14-16-30)22-12-8-7-11-21(22)25(26(28)34-3)29-24(32)18-35-20-9-5-4-6-10-20/h4-12,19,25-26H,13-18H2,1-3H3,(H,29,32)/t25-,26+/m1/s1
• InChIKey: JUNBEGPJYWJGRZ-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.539793
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4815266
• LogD (pH = 7.4): 3.4815238
• Log P: 3.4815266
• 摩尔折射率: 132.4191 cm^3
• 极化性: 51.787525 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.25
• LOG S: -5.19
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6