(3S,4S)-4-(2,3-dihydro-1H-isoindol-2-yl)-1-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}pyrrolidin-3-ol

• ChemBase编号: 562542
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: N1(C(=O)c2cc3c(n(nn3)C)nc2)C[C@H](N2Cc3c(C2)cccc3)[C@H](C1)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1Cc2c(C1)cccc2)C(=O)c1cnc2c(c1)nnn2C
• InChI: InChI=1S/C19H20N6O2/c1-23-18-15(21-22-23)6-14(7-20-18)19(27)25-10-16(17(26)11-25)24-8-12-4-2-3-5-13(12)9-24/h2-7,16-17,26H,8-11H2,1H3/t16-,17-/m0/s1
• InChIKey: BBMFFVPGCTXICW-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2,3-dihydro-1H-isoindol-2-yl)-1-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(1,3-dihydroisoindol-2-yl)-1-{3-methyl-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-dihydro-2H-isoindol-2-yl)-1-[(3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridin-6-yl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.163879
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4100924
• LogD (pH = 7.4): 0.24495283
• Log P: 0.62499243
• 摩尔折射率: 110.7916 cm^3
• 极化性: 38.152245 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.88
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 2