N-[(2R,3R)-2-(2-methoxyethoxy)-1'-[(3-methylquinoxalin-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 649376
• 分子式: C29H36N4O3
• 平均质量: 488.62114
• 单一同位素质量: 488.27874103
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(Cc1nc3c(nc1C)cccc3)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1nc3ccccc3nc1C)cccc2
• InChI: InChI=1S/C29H36N4O3/c1-4-26(34)32-27-21-9-5-6-10-22(21)29(28(27)36-18-17-35-3)13-15-33(16-14-29)19-25-20(2)30-23-11-7-8-12-24(23)31-25/h5-12,27-28H,4,13-19H2,1-3H3,(H,32,34)/t27-,28+/m1/s1
• InChIKey: NIPAXMJMWPZISD-IZLXSDGUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-(2-methoxyethoxy)-1'-[(3-methylquinoxalin-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-2-(2-methoxyethoxy)-1'-[(3-methylquinoxalin-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-{(2R*,3R*)-2-(2-methoxyethoxy)-1'-[(3-methyl-2-quinoxalinyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.21641
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.63133985
• LogD (pH = 7.4): 2.367783
• Log P: 2.9330935
• 摩尔折射率: 138.808 cm^3
• 极化性: 55.858864 Å^3
• 极化表面积: 76.58 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: 6
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.95
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6