N-[(2R,3R)-1'-(2,5-dimethylbenzoyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide

• ChemBase编号: 348184
• 分子式: C31H34N2O3
• 平均质量: 482.61326
• 单一同位素质量: 482.25694296
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1ccccc1)cccc3)CCN(C(=O)c1c(ccc(c1)C)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2c(C31CCN(CC3)C(=O)c1cc(C)ccc1C)cccc2
• InChI: InChI=1S/C31H34N2O3/c1-21-13-14-22(2)25(19-21)30(35)33-17-15-31(16-18-33)26-12-8-7-11-24(26)28(29(31)36-3)32-27(34)20-23-9-5-4-6-10-23/h4-14,19,28-29H,15-18,20H2,1-3H3,(H,32,34)/t28-,29+/m1/s1
• InChIKey: MIXMMJJOJDLGKJ-WDYNHAJCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(2,5-dimethylbenzoyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide
• IUPAC传统名: N-[(2R,3R)-1'-(2,5-dimethylbenzoyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide
• 别名: N-[(2R*,3R*)-1'-(2,5-dimethylbenzoyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.090738
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.9586363
• LogD (pH = 7.4): 4.958636
• Log P: 4.9586368
• 摩尔折射率: 142.8093 cm^3
• 极化性: 54.736885 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.21
• LOG S: -7.54
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4