(2R,3R)-1'-[(2-methylpyrimidin-5-yl)methyl]-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 782578
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCCC1)O)CCN(Cc1cnc(nc1)C)CC2
• Canonical SMILES: Cc1ncc(cn1)CN1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N1CCCC1
• InChI: InChI=1S/C23H30N4O/c1-17-24-14-18(15-25-17)16-26-12-8-23(9-13-26)20-7-3-2-6-19(20)21(22(23)28)27-10-4-5-11-27/h2-3,6-7,14-15,21-22,28H,4-5,8-13,16H2,1H3/t21-,22+/m1/s1
• InChIKey: WDHZQUSKFOKPGB-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-[(2-methylpyrimidin-5-yl)methyl]-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-1'-[(2-methylpyrimidin-5-yl)methyl]-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-1'-[(2-methyl-5-pyrimidinyl)methyl]-3-(1-pyrrolidinyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.905011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5381885
• LogD (pH = 7.4): -0.5347343
• Log P: 2.102589
• 摩尔折射率: 112.3799 cm^3
• 极化性: 43.403122 Å^3
• 极化表面积: 52.49 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: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.39
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3