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

• ChemBase编号: 375775
• 分子式: C27H40N2O4
• 平均质量: 456.6175
• 单一同位素质量: 456.29880777
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OCCOC)cccc3)CCN(C(=O)C1CCCCC1)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)C1CCCCC1)cccc2
• InChI: InChI=1S/C27H40N2O4/c1-19(2)25(30)28-23-21-11-7-8-12-22(21)27(24(23)33-18-17-32-3)13-15-29(16-14-27)26(31)20-9-5-4-6-10-20/h7-8,11-12,19-20,23-24H,4-6,9-10,13-18H2,1-3H3,(H,28,30)/t23-,24+/m1/s1
• InChIKey: HLPKCYRBDVONKU-RPWUZVMVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.304471
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.553327
• LogD (pH = 7.4): 3.553328
• Log P: 3.5533285
• 摩尔折射率: 128.7816 cm^3
• 极化性: 50.61055 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: 2.61
• LOG S: -5.36
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5