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

• ChemBase编号: 398589
• 分子式: C24H32N4O4
• 平均质量: 440.53528
• 单一同位素质量: 440.24235552
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OCCOC)cccc3)CCN(C(=O)c1c[nH]nc1)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)c1c[nH]nc1)cccc2
• InChI: InChI=1S/C24H32N4O4/c1-16(2)22(29)27-20-18-6-4-5-7-19(18)24(21(20)32-13-12-31-3)8-10-28(11-9-24)23(30)17-14-25-26-15-17/h4-7,14-16,20-21H,8-13H2,1-3H3,(H,25,26)(H,27,29)/t20-,21+/m1/s1
• InChIKey: HWKHDJOEESKWAY-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.972838
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5981512
• LogD (pH = 7.4): 1.5970335
• Log P: 1.5981847
• 摩尔折射率: 121.9373 cm^3
• 极化性: 46.506165 Å^3
• 极化表面积: 96.55 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: 5
• 质子供体: 2
• Log P: 1.14
• LOG S: -4.82
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 5