1-[(4aR,8aS)-6-(2-methoxyacetyl)-decahydro-1,6-naphthyridin-1-yl]-3-cyclopentylpropan-1-one

• ChemBase编号: 410623
• 分子式: C19H32N2O3
• 平均质量: 336.46898
• 单一同位素质量: 336.24129289
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)COC)CC2)CCC1)C(=O)CCC1CCCC1
• Canonical SMILES: COCC(=O)N1CC[C@H]2[C@@H](C1)CCCN2C(=O)CCC1CCCC1
• InChI: InChI=1S/C19H32N2O3/c1-24-14-19(23)20-12-10-17-16(13-20)7-4-11-21(17)18(22)9-8-15-5-2-3-6-15/h15-17H,2-14H2,1H3/t16-,17+/m1/s1
• InChIKey: BWQIUCXWQYKHIL-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-6-(2-methoxyacetyl)-decahydro-1,6-naphthyridin-1-yl]-3-cyclopentylpropan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-6-(2-methoxyacetyl)-octahydro-1,6-naphthyridin-1-yl]-3-cyclopentylpropan-1-one
• 别名: (4aR*,8aS*)-1-(3-cyclopentylpropanoyl)-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): 1.2491037
• LogD (pH = 7.4): 1.2491057
• Log P: 1.2491058
• 摩尔折射率: 93.4981 cm^3
• 极化性: 36.657654 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -1.85
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4