(4aS,8aR)-6-[(4-chloro-3-fluorophenyl)methyl]-1-(3-hydroxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 354667
• 分子式: C18H24ClFN2O2
• 平均质量: 354.8467632
• 单一同位素质量: 354.15103392
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(c(cc2)Cl)F)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C18H24ClFN2O2/c19-15-4-2-13(10-16(15)20)11-21-8-6-17-14(12-21)3-5-18(24)22(17)7-1-9-23/h2,4,10,14,17,23H,1,3,5-9,11-12H2/t14-,17+/m0/s1
• InChIKey: HZUYRMYJWWQDRG-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(4-chloro-3-fluorophenyl)methyl]-1-(3-hydroxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(4-chloro-3-fluorophenyl)methyl]-1-(3-hydroxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(4-chloro-3-fluorobenzyl)-1-(3-hydroxypropyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.932507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5297476
• LogD (pH = 7.4): 1.1444635
• Log P: 1.5565122
• 摩尔折射率: 93.142 cm^3
• 极化性: 35.91618 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.66
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5