(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(3,3,3-trifluoropropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 411981
• 分子式: C14H24F3N3O
• 平均质量: 307.3550696
• 单一同位素质量: 307.18714706
• SMILES: N1([C@H]2[C@H](CN(CC2)CCC(F)(F)F)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)CCC(F)(F)F
• InChI: InChI=1S/C14H24F3N3O/c1-18-6-9-20-12-4-7-19(8-5-14(15,16)17)10-11(12)2-3-13(20)21/h11-12,18H,2-10H2,1H3/t11-,12+/m0/s1
• InChIKey: KIOBWUCONJLNGU-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -5.7245083
• LogD (pH = 7.4): -2.784239
• Log P: 0.36682266
• 摩尔折射率: 74.9768 cm^3
• 极化性: 28.599735 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.52
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5