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

• ChemBase编号: 842653
• 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(Cc3nc(oc3)C)CC2)CCC1=O)CCCn1cncc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCCn1cncc1)CCN(C2)Cc1coc(n1)C
• InChI: InChI=1S/C19H27N5O2/c1-15-21-17(13-26-15)12-23-9-5-18-16(11-23)3-4-19(25)24(18)8-2-7-22-10-6-20-14-22/h6,10,13-14,16,18H,2-5,7-9,11-12H2,1H3/t16-,18+/m0/s1
• InChIKey: MVXAGWFXNUSGME-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[3-(1H-imidazol-1-yl)propyl]-6-[(2-methyl-1,3-oxazol-4-yl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[3-(imidazol-1-yl)propyl]-6-[(2-methyl-1,3-oxazol-4-yl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[3-(1H-imidazol-1-yl)propyl]-6-[(2-methyl-1,3-oxazol-4-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): -2.8349824
• LogD (pH = 7.4): -0.79642296
• Log P: -0.44677746
• 摩尔折射率: 98.3969 cm^3
• 极化性: 37.87304 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: -0.1
• LOG S: -3.03
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6