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

• ChemBase编号: 362370
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)C)OCc1ccncc1)CCN(C(=O)/C=C/C(C)C)CC2
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccncc1)CCN(CC2)C(=O)/C=C/C(C)C
• InChI: InChI=1S/C27H33N3O3/c1-19(2)8-9-24(32)30-16-12-27(13-17-30)23-7-5-4-6-22(23)25(29-20(3)31)26(27)33-18-21-10-14-28-15-11-21/h4-11,14-15,19,25-26H,12-13,16-18H2,1-3H3,(H,29,31)/b9-8+/t25-,26+/m1/s1
• InChIKey: RDONPZPKKNWWJC-DOHKGXCESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.190206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5201674
• LogD (pH = 7.4): 2.6230645
• Log P: 2.624596
• 摩尔折射率: 129.261 cm^3
• 极化性: 49.886574 Å^3
• 极化表面积: 71.53 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: 2.95
• LOG S: -5.86
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5