(4aR,8aR)-2-cyclobutanecarbonyl-7-[(2-methoxypyridin-3-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 456325
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1c(nccc1)OC)O
• Canonical SMILES: COc1ncccc1CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCC1)O
• InChI: InChI=1S/C20H29N3O3/c1-26-18-16(6-3-9-21-18)12-22-10-7-20(25)8-11-23(14-17(20)13-22)19(24)15-4-2-5-15/h3,6,9,15,17,25H,2,4-5,7-8,10-14H2,1H3/t17-,20-/m1/s1
• InChIKey: BKGSBRHQUYETSV-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclobutanecarbonyl-7-[(2-methoxypyridin-3-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclobutanecarbonyl-7-[(2-methoxypyridin-3-yl)methyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclobutylcarbonyl)-7-[(2-methoxypyridin-3-yl)methyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388577
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3653054
• LogD (pH = 7.4): 0.31132782
• Log P: 0.72774935
• 摩尔折射率: 99.7133 cm^3
• 极化性: 38.9062 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.38
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4