2-[(4aR,8aR)-7-cyclobutanecarbonyl-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-N-benzylacetamide

• ChemBase编号: 605790
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2[C@](CC1)(CCN(C2)CC(=O)NCc1ccccc1)O
• Canonical SMILES: O=C(CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCC1)O)NCc1ccccc1
• InChI: InChI=1S/C22H31N3O3/c26-20(23-13-17-5-2-1-3-6-17)16-24-11-9-22(28)10-12-25(15-19(22)14-24)21(27)18-7-4-8-18/h1-3,5-6,18-19,28H,4,7-16H2,(H,23,26)/t19-,22-/m1/s1
• InChIKey: JSOIMTVGHQYURX-DENIHFKCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,8aR)-7-cyclobutanecarbonyl-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-N-benzylacetamide
• IUPAC传统名: 2-[(4aR,8aR)-7-cyclobutanecarbonyl-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-N-benzylacetamide
• 别名: N-benzyl-2-[(4aR*,8aR*)-7-(cyclobutylcarbonyl)-4a-hydroxyoctahydro-2,7-naphthyridin-2(1H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.332442
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2770821
• LogD (pH = 7.4): 0.19941491
• Log P: 0.4033523
• 摩尔折射率: 107.897 cm^3
• 极化性: 42.170906 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.88
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5