(4aS,8aR)-1-butyl-6-[(4-oxo-4H-chromen-3-yl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 791396
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1C[C@H]2[C@H](N(C(=O)CC2)CCCC)CC1
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1coc2c(c1=O)cccc2
• InChI: InChI=1S/C22H28N2O3/c1-2-3-11-24-19-10-12-23(13-16(19)8-9-21(24)25)14-17-15-27-20-7-5-4-6-18(20)22(17)26/h4-7,15-16,19H,2-3,8-14H2,1H3/t16-,19+/m0/s1
• InChIKey: JPQXWRSMXGKQBQ-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-butyl-6-[(4-oxo-4H-chromen-3-yl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-butyl-6-[(4-oxochromen-3-yl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-butyl-6-[(4-oxo-4H-chromen-3-yl)methyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3940722
• LogD (pH = 7.4): 2.012662
• Log P: 2.3421707
• 摩尔折射率: 105.3827 cm^3
• 极化性: 40.82622 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: 4
• 质子供体: 0
• Log P: 3.55
• LOG S: -4.92
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5