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

• ChemBase编号: 708821
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1([C@H]2[C@H](CN(Cc3cc(no3)C3CCCCC3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1onc(c1)C1CCCCC1
• InChI: InChI=1S/C21H34N4O2/c1-22-10-12-25-20-9-11-24(14-17(20)7-8-21(25)26)15-18-13-19(23-27-18)16-5-3-2-4-6-16/h13,16-17,20,22H,2-12,14-15H2,1H3/t17-,20+/m0/s1
• InChIKey: HMTVQYZCPKHZQT-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(3-cyclohexylisoxazol-5-yl)methyl]-1-[2-(methylamino)ethyl]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): -4.036186
• LogD (pH = 7.4): -1.2214869
• Log P: 1.6049234
• 摩尔折射率: 106.8007 cm^3
• 极化性: 41.45268 Å^3
• 极化表面积: 61.61 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: 1
• Log P: 1.89
• LOG S: -3.54
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 6