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

• ChemBase编号: 366827
• 分子式: C27H32F2N2O4
• 平均质量: 486.5507864
• 单一同位素质量: 486.23301395
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OCCOC)cccc3)CCN(C(=O)c1c(c(F)ccc1)F)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)c1cccc(c1F)F)cccc2
• InChI: InChI=1S/C27H32F2N2O4/c1-17(2)25(32)30-23-18-7-4-5-9-20(18)27(24(23)35-16-15-34-3)11-13-31(14-12-27)26(33)19-8-6-10-21(28)22(19)29/h4-10,17,23-24H,11-16H2,1-3H3,(H,30,32)/t23-,24+/m1/s1
• InChIKey: PVLUZXYJCWPTHF-RPWUZVMVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.73269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5794046
• LogD (pH = 7.4): 3.579403
• Log P: 3.5794046
• 摩尔折射率: 128.6827 cm^3
• 极化性: 49.05065 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -6.14
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5