1-[(4aR,8aS)-1-(adamantane-1-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-2-methoxyethan-1-one

• ChemBase编号: 703680
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(C(=O)C23CC4CC(C2)CC(C3)C4)[C@@H]2[C@@H](CN(C(=O)COC)CC2)CCC1
• Canonical SMILES: COCC(=O)N1CC[C@H]2[C@@H](C1)CCCN2C(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C22H34N2O3/c1-27-14-20(25)23-6-4-19-18(13-23)3-2-5-24(19)21(26)22-10-15-7-16(11-22)9-17(8-15)12-22/h15-19H,2-14H2,1H3/t15?,16?,17?,18-,19+,22?/m1/s1
• InChIKey: IAWUKUYVLKSQKD-COZJESOBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-(adamantane-1-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-(adamantane-1-carbonyl)-octahydro-1,6-naphthyridin-6-yl]-2-methoxyethanone
• 别名: (4aR*,8aS*)-1-(1-adamantylcarbonyl)-6-(methoxyacetyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• Acid pKa: 19.833563
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5498203
• LogD (pH = 7.4): 1.5501202
• Log P: 1.550124
• 摩尔折射率: 103.4654 cm^3
• 极化性: 40.725285 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.74
• LOG S: -1.73
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2