(4aS,8aR)-1-[3-(1H-imidazol-1-yl)propyl]-6-[(3-methyl-1,2-oxazol-5-yl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 732449
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1([C@H]2[C@H](CN(Cc3onc(c3)C)CC2)CCC1=O)CCCn1cncc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCCn1cncc1)CCN(C2)Cc1onc(c1)C
• InChI: InChI=1S/C19H27N5O2/c1-15-11-17(26-21-15)13-23-9-5-18-16(12-23)3-4-19(25)24(18)8-2-7-22-10-6-20-14-22/h6,10-11,14,16,18H,2-5,7-9,12-13H2,1H3/t16-,18+/m0/s1
• InChIKey: LZFNJFVPYVWPRR-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[3-(1H-imidazol-1-yl)propyl]-6-[(3-methyl-1,2-oxazol-5-yl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[3-(imidazol-1-yl)propyl]-6-[(3-methyl-1,2-oxazol-5-yl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[3-(1H-imidazol-1-yl)propyl]-6-[(3-methylisoxazol-5-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): -3.2523277
• LogD (pH = 7.4): -1.0172098
• Log P: -0.17728877
• 摩尔折射率: 99.68 cm^3
• 极化性: 37.87387 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.27
• LOG S: -3.35
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6