N-[(2R,3R)-1'-[2-(2-fluorophenyl)acetyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide

• ChemBase编号: 396148
• 分子式: C28H35FN2O4
• 平均质量: 482.5869032
• 单一同位素质量: 482.25808583
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OCCOC)cccc3)CCN(C(=O)Cc1c(F)cccc1)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)Cc1ccccc1F)cccc2
• InChI: InChI=1S/C28H35FN2O4/c1-19(2)27(33)30-25-21-9-5-6-10-22(21)28(26(25)35-17-16-34-3)12-14-31(15-13-28)24(32)18-20-8-4-7-11-23(20)29/h4-11,19,25-26H,12-18H2,1-3H3,(H,30,33)/t25-,26+/m1/s1
• InChIKey: LQPQEUQHTWRQPK-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[2-(2-fluorophenyl)acetyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• IUPAC传统名: N-[(2R,3R)-1'-[2-(2-fluorophenyl)acetyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• 别名: N-[(2R*,3R*)-1'-[(2-fluorophenyl)acetyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.166267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.416868
• LogD (pH = 7.4): 3.4168675
• Log P: 3.416868
• 摩尔折射率: 132.5177 cm^3
• 极化性: 51.388958 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.46
• LOG S: -5.79
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6