(4aS,8aR)-1-(2-aminoethyl)-6-[(4-fluoro-3-methoxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 745319
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(c(cc2)F)OC)CCC1=O)CCN
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C18H26FN3O2/c1-24-17-10-13(2-4-15(17)19)11-21-8-6-16-14(12-21)3-5-18(23)22(16)9-7-20/h2,4,10,14,16H,3,5-9,11-12,20H2,1H3/t14-,16+/m0/s1
• InChIKey: IYWQMBWQWGUDJM-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-aminoethyl)-6-[(4-fluoro-3-methoxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-aminoethyl)-6-[(4-fluoro-3-methoxyphenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-aminoethyl)-6-(4-fluoro-3-methoxybenzyl)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): -4.8512783
• LogD (pH = 7.4): -1.8806106
• Log P: 0.6279547
• 摩尔折射率: 91.5925 cm^3
• 极化性: 35.570507 Å^3
• 极化表面积: 58.8 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: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.66
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 5