(4aS,8aR)-6-[(3-chloro-5-fluorophenyl)methyl]-1-(3-hydroxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 600512
• 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(Cc3cc(cc(c3)F)Cl)CC2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cc(F)cc(c1)Cl
• InChI: InChI=1S/C18H24ClFN2O2/c19-15-8-13(9-16(20)10-15)11-21-6-4-17-14(12-21)2-3-18(24)22(17)5-1-7-23/h8-10,14,17,23H,1-7,11-12H2/t14-,17+/m0/s1
• InChIKey: JFYNKZLLLNSUHN-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(3-chloro-5-fluorophenyl)methyl]-1-(3-hydroxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(3-chloro-5-fluorophenyl)methyl]-1-(3-hydroxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(3-chloro-5-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): -0.55088717
• LogD (pH = 7.4): 1.130747
• Log P: 1.5565122
• 摩尔折射率: 93.142 cm^3
• 极化性: 35.89393 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: 1.64
• LOG S: -3.19
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5