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

• ChemBase编号: 380278
• 分子式: C29H29N3O4
• 平均质量: 483.55826
• 单一同位素质量: 483.21580642
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)C)OCc1ncccc1)CCN(C(=O)C(=O)c1ccccc1)CC2
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccccn1)CCN(CC2)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C29H29N3O4/c1-20(33)31-25-23-12-5-6-13-24(23)29(27(25)36-19-22-11-7-8-16-30-22)14-17-32(18-15-29)28(35)26(34)21-9-3-2-4-10-21/h2-13,16,25,27H,14-15,17-19H2,1H3,(H,31,33)/t25-,27+/m1/s1
• InChIKey: WRBQZWUXZHYGLW-VPUSJEBWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(2-oxo-2-phenylacetyl)-2-(pyridin-2-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: N-[(2R,3R)-1'-(2-oxo-2-phenylacetyl)-2-(pyridin-2-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: N-[(2R*,3R*)-1'-[oxo(phenyl)acetyl]-2-(2-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.957759
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5372467
• LogD (pH = 7.4): 2.545281
• Log P: 2.5453856
• 摩尔折射率: 134.88 cm^3
• 极化性: 52.40553 Å^3
• 极化表面积: 88.6 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: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -5.27
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 6