(4aS,8aR)-6-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 711040
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)c2cc3c(OCCC3)cc2)C[C@H]2[C@H](N(C(=O)CC2)CCC)CC1
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C21H28N2O3/c1-2-10-23-18-9-11-22(14-17(18)6-8-20(23)24)21(25)16-5-7-19-15(13-16)4-3-12-26-19/h5,7,13,17-18H,2-4,6,8-12,14H2,1H3/t17-,18+/m0/s1
• InChIKey: WSPHXACICJQNIZ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(3,4-dihydro-2H-chromen-6-ylcarbonyl)-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.002619
• LogD (pH = 7.4): 2.0026197
• Log P: 2.0026197
• 摩尔折射率: 100.9386 cm^3
• 极化性: 38.56844 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: 2.84
• LOG S: -4.22
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3