N-[(2R,3R)-1'-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide

• ChemBase编号: 594507
• 分子式: C28H34N4O3
• 平均质量: 474.59456
• 单一同位素质量: 474.26309097
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OC)cccc3)CCN(C(=O)CCc1nc3n(c1)cccc3)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)CCc1nc3n(c1)cccc3)cccc2
• InChI: InChI=1S/C28H34N4O3/c1-19(2)27(34)30-25-21-8-4-5-9-22(21)28(26(25)35-3)13-16-31(17-14-28)24(33)12-11-20-18-32-15-7-6-10-23(32)29-20/h4-10,15,18-19,25-26H,11-14,16-17H2,1-3H3,(H,30,34)/t25-,26+/m1/s1
• InChIKey: QIMCDRPPBCHKNR-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• IUPAC传统名: N-[(2R,3R)-1'-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• 别名: N-[(2R*,3R*)-1'-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.322388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6865528
• LogD (pH = 7.4): 2.3985574
• Log P: 2.4259298
• 摩尔折射率: 135.3134 cm^3
• 极化性: 52.147053 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -5.87
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4