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

• ChemBase编号: 745482
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: N1([C@H]2[C@H](CN(Cc3onc(c3)C)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1onc(c1)C
• InChI: InChI=1S/C16H26N4O2/c1-12-9-14(22-18-12)11-19-7-5-15-13(10-19)3-4-16(21)20(15)8-6-17-2/h9,13,15,17H,3-8,10-11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: ZFWLBIDXJZQDTM-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-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: 1
• LogD (pH = 5.5): -6.2314954
• LogD (pH = 7.4): -3.4092107
• Log P: -0.50857884
• 摩尔折射率: 85.5985 cm^3
• 极化性: 32.983765 Å^3
• 极化表面积: 61.61 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: 5
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.6
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 5