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

• ChemBase编号: 619025
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: N1([C@H]2[C@H](CN(Cc3c(ccc(c3)F)OC)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cc(F)ccc1OC
• InChI: InChI=1S/C19H28FN3O2/c1-21-8-10-23-17-7-9-22(12-14(17)3-6-19(23)24)13-15-11-16(20)4-5-18(15)25-2/h4-5,11,14,17,21H,3,6-10,12-13H2,1-2H3/t14-,17+/m0/s1
• InChIKey: FTTHEFUMDKFSIE-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(5-fluoro-2-methoxyphenyl)methyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(5-fluoro-2-methoxyphenyl)methyl]-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(5-fluoro-2-methoxybenzyl)-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): -4.4946876
• LogD (pH = 7.4): -1.6925831
• Log P: 1.0605352
• 摩尔折射率: 96.3671 cm^3
• 极化性: 37.40732 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.07
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6