(4aS,8aR)-6-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-[2-(5-methylfuran-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 722307
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1([C@H]2[C@H](CN(Cc3onc(c3)C)CC2)CCC1=O)CCc1oc(cc1)C
• Canonical SMILES: Cc1noc(c1)CN1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccc(o1)C
• InChI: InChI=1S/C20H27N3O3/c1-14-11-18(26-21-14)13-22-9-8-19-16(12-22)4-6-20(24)23(19)10-7-17-5-3-15(2)25-17/h3,5,11,16,19H,4,6-10,12-13H2,1-2H3/t16-,19+/m0/s1
• InChIKey: FWJDCJIPPQAYBV-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-[2-(5-methylfuran-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-[2-(5-methylfuran-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(5-methyl-2-furyl)ethyl]-6-[(3-methylisoxazol-5-yl)methyl]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): -1.6421372
• LogD (pH = 7.4): 0.12880976
• Log P: 0.9000654
• 摩尔折射率: 99.8927 cm^3
• 极化性: 37.846966 Å^3
• 极化表面积: 62.72 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: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.5
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 5