[(4aS,8aR)-6-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 695713
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1nc2c(n1C)ncc(C(=O)N1C[C@@]3([C@@H](CC1)NCCC3)CO)c2
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1cnc2c(c1)nnn2C
• InChI: InChI=1S/C16H22N6O2/c1-21-14-12(19-20-21)7-11(8-18-14)15(24)22-6-3-13-16(9-22,10-23)4-2-5-17-13/h7-8,13,17,23H,2-6,9-10H2,1H3/t13-,16-/m1/s1
• InChIKey: PEBHJARIJORJTE-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-6-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-6-{3-methyl-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-octahydro-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-6-[(3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridin-6-yl)carbonyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.02317
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.023546
• LogD (pH = 7.4): -3.1271698
• Log P: -0.82156175
• 摩尔折射率: 99.5014 cm^3
• 极化性: 34.110954 Å^3
• 极化表面积: 96.17 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: 2
• Log P: -1.2
• LOG S: -1.89
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 2