(2R,3R)-1'-[(1-methyl-1H-pyrrol-2-yl)methyl]-3-(morpholin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 578418
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCOCC1)O)CCN(Cc1n(ccc1)C)CC2
• Canonical SMILES: O[C@H]1[C@H](N2CCOCC2)c2c(C31CCN(CC3)Cc1cccn1C)cccc2
• InChI: InChI=1S/C23H31N3O2/c1-24-10-4-5-18(24)17-25-11-8-23(9-12-25)20-7-3-2-6-19(20)21(22(23)27)26-13-15-28-16-14-26/h2-7,10,21-22,27H,8-9,11-17H2,1H3/t21-,22+/m1/s1
• InChIKey: AOFYYTNWCWAMSJ-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-[(1-methyl-1H-pyrrol-2-yl)methyl]-3-(morpholin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-1'-[(1-methylpyrrol-2-yl)methyl]-3-(morpholin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-1'-[(1-methyl-1H-pyrrol-2-yl)methyl]-3-(4-morpholinyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.904375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3385754
• LogD (pH = 7.4): 0.7394673
• Log P: 2.0995746
• 摩尔折射率: 112.1577 cm^3
• 极化性: 43.58548 Å^3
• 极化表面积: 40.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.67
• 极化表面积: 40.87 Å^2
• 可自由旋转的化学键: 3