(4aR,8aS)-1-[(4-fluorophenyl)methyl]-6-[5-(methoxymethyl)furan-2-carbonyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 528113
• 分子式: C22H25FN2O4
• 平均质量: 400.4433032
• 单一同位素质量: 400.17983551
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3oc(cc3)COC)CC2)CCC1=O)Cc1ccc(F)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1ccc(cc1)F
• InChI: InChI=1S/C22H25FN2O4/c1-28-14-18-7-8-20(29-18)22(27)24-11-10-19-16(13-24)4-9-21(26)25(19)12-15-2-5-17(23)6-3-15/h2-3,5-8,16,19H,4,9-14H2,1H3/t16-,19+/m1/s1
• InChIKey: JNLMEZPNCVJRQY-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[(4-fluorophenyl)methyl]-6-[5-(methoxymethyl)furan-2-carbonyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-[(4-fluorophenyl)methyl]-6-[5-(methoxymethyl)furan-2-carbonyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(4-fluorobenzyl)-6-[5-(methoxymethyl)-2-furoyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5197029
• LogD (pH = 7.4): 1.5197031
• Log P: 1.5197031
• 摩尔折射率: 105.9567 cm^3
• 极化性: 40.051384 Å^3
• 极化表面积: 62.99 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: 0
• Log P: 1.15
• LOG S: -3.17
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4