N-{2-[(2R,3R)-2-methoxy-3-(2-phenylacetamido)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-oxoethyl}acetamide

• ChemBase编号: 328481
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1ccccc1)cccc3)CCN(C(=O)CNC(=O)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2c(C31CCN(CC3)C(=O)CNC(=O)C)cccc2
• InChI: InChI=1S/C26H31N3O4/c1-18(30)27-17-23(32)29-14-12-26(13-15-29)21-11-7-6-10-20(21)24(25(26)33-2)28-22(31)16-19-8-4-3-5-9-19/h3-11,24-25H,12-17H2,1-2H3,(H,27,30)(H,28,31)/t24-,25+/m1/s1
• InChIKey: TXRQIOANGAQGNG-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2R,3R)-2-methoxy-3-(2-phenylacetamido)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-oxoethyl}acetamide
• IUPAC传统名: N-{2-[(2R,3R)-2-methoxy-3-(2-phenylacetamido)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-oxoethyl}acetamide
• 别名: N-[(2R*,3R*)-1'-(N-acetylglycyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.877038
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.97233623
• LogD (pH = 7.4): 0.972335
• Log P: 0.9723363
• 摩尔折射率: 124.8599 cm^3
• 极化性: 48.56102 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 1.11
• LOG S: -3.96
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5