1-[(4aR,8aS)-6-cyclopropanecarbonyl-decahydro-1,6-naphthyridin-1-yl]-2-phenoxypropan-1-one

• ChemBase编号: 725050
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)C(Oc2ccccc2)C)[C@@H]2[C@@H](CN(C(=O)C3CC3)CC2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)C1CC1)C(Oc1ccccc1)C
• InChI: InChI=1S/C21H28N2O3/c1-15(26-18-7-3-2-4-8-18)20(24)23-12-5-6-17-14-22(13-11-19(17)23)21(25)16-9-10-16/h2-4,7-8,15-17,19H,5-6,9-14H2,1H3/t15?,17-,19+/m1/s1
• InChIKey: YNHUUBCVVJNECN-IMNIMJDZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-6-cyclopropanecarbonyl-decahydro-1,6-naphthyridin-1-yl]-2-phenoxypropan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-6-cyclopropanecarbonyl-octahydro-1,6-naphthyridin-1-yl]-2-phenoxypropan-1-one
• 别名: (4aR*,8aS*)-6-(cyclopropylcarbonyl)-1-(2-phenoxypropanoyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• Acid pKa: 17.257017
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9865872
• LogD (pH = 7.4): 1.9865876
• Log P: 1.9865876
• 摩尔折射率: 99.1226 cm^3
• 极化性: 38.86236 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.21
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4