N-[(2R,3R)-2-(2-methoxyethoxy)-1'-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 415399
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(Cc1n(c3ncccn3)ccc1)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1cccn1c1ncccn1)cccc2
• InChI: InChI=1S/C28H35N5O3/c1-3-24(34)31-25-22-9-4-5-10-23(22)28(26(25)36-19-18-35-2)11-16-32(17-12-28)20-21-8-6-15-33(21)27-29-13-7-14-30-27/h4-10,13-15,25-26H,3,11-12,16-20H2,1-2H3,(H,31,34)/t25-,26+/m1/s1
• InChIKey: IYCHNPQZTCJDBG-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.468849
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5743993
• LogD (pH = 7.4): 2.3373332
• Log P: 3.0312142
• 摩尔折射率: 149.5865 cm^3
• 极化性: 53.885056 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.25
• LOG S: -4.64
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7