(3R,4R)-7-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-3-(pyrrolidin-1-yl)-3,4-dihydro-2H-1-benzopyran-4-ol

• ChemBase编号: 638148
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2c([C@H]([C@H](N3CCCC3)CO2)O)cc1)NCCO
• Canonical SMILES: OCCNc1cc(c2ccc3c(c2)OC[C@H]([C@@H]3O)N2CCCC2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C22H26N4O3/c27-10-7-23-20-12-17(15-5-6-24-22(15)25-20)14-3-4-16-19(11-14)29-13-18(21(16)28)26-8-1-2-9-26/h3-6,11-12,18,21,27-28H,1-2,7-10,13H2,(H2,23,24,25)/t18-,21-/m1/s1
• InChIKey: CLUWVJNBHMEEEK-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-7-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-3-(pyrrolidin-1-yl)-3,4-dihydro-2H-1-benzopyran-4-ol
• IUPAC传统名: (3R,4R)-7-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-3-(pyrrolidin-1-yl)-3,4-dihydro-2H-1-benzopyran-4-ol
• 别名: (3R*,4R*)-7-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-3-pyrrolidin-1-ylchroman-4-ol

理论计算性质

JChem

• Acid pKa: 13.523557
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.7425677
• LogD (pH = 7.4): 0.5912638
• Log P: 1.6935866
• 摩尔折射率: 113.0866 cm^3
• 极化性: 44.613853 Å^3
• 极化表面积: 93.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 1.76
• LOG S: -2.57
• 极化表面积: 93.64 Å^2
• 可自由旋转的化学键: 5