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

• ChemBase编号: 549067
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: N1([C@H]2[C@H](CN(Cc3nc(oc3)C)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)Cc1coc(n1)C
• InChI: InChI=1S/C18H25N5O2/c1-13-21-16(11-25-13)10-22-6-5-17-14(9-22)2-3-18(24)23(17)7-4-15-8-19-12-20-15/h8,11-12,14,17H,2-7,9-10H2,1H3,(H,19,20)/t14-,17+/m0/s1
• InChIKey: NFDIZJKGTFUJNW-WMLDXEAASA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -0.39
• LOG S: -2.67
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 93.3356 cm^3
• 极化性: 36.03645 Å^3
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.101816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.133564
• LogD (pH = 7.4): -0.82216203
• Log P: -0.4891764