N-[(2R,3R)-2-methoxy-1'-(5-methylpyrazine-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide

• ChemBase编号: 729592
• 分子式: C28H30N4O4
• 平均质量: 486.5622
• 单一同位素质量: 486.22670546
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)COc1ccccc1)cccc3)CCN(C(=O)c1ncc(nc1)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2c(C31CCN(CC3)C(=O)c1cnc(cn1)C)cccc2
• InChI: InChI=1S/C28H30N4O4/c1-19-16-30-23(17-29-19)27(34)32-14-12-28(13-15-32)22-11-7-6-10-21(22)25(26(28)35-2)31-24(33)18-36-20-8-4-3-5-9-20/h3-11,16-17,25-26H,12-15,18H2,1-2H3,(H,31,33)/t25-,26+/m1/s1
• InChIKey: AQWIJNANWZWISC-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-(5-methylpyrazine-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-(5-methylpyrazine-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• 别名: N-{(2R*,3R*)-2-methoxy-1'-[(5-methyl-2-pyrazinyl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.28408
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6962318
• LogD (pH = 7.4): 1.6962283
• Log P: 1.6962334
• 摩尔折射率: 133.8728 cm^3
• 极化性: 51.868843 Å^3
• 极化表面积: 93.65 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: 6
• 质子供体: 1
• Log P: 1.69
• LOG S: -5.46
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 5