(4aR,8aS)-1-butyl-6-{[5-(methoxymethyl)furan-2-yl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 469448
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1([C@@H]2[C@@H](CN(Cc3oc(cc3)COC)CC2)CCC1=O)CCCC
• Canonical SMILES: CCCCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1ccc(o1)COC
• InChI: InChI=1S/C19H30N2O3/c1-3-4-10-21-18-9-11-20(12-15(18)5-8-19(21)22)13-16-6-7-17(24-16)14-23-2/h6-7,15,18H,3-5,8-14H2,1-2H3/t15-,18+/m1/s1
• InChIKey: RHRKGZUPWRQTDZ-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-butyl-6-{[5-(methoxymethyl)furan-2-yl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-butyl-6-{[5-(methoxymethyl)furan-2-yl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-butyl-6-{[5-(methoxymethyl)-2-furyl]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): -1.118516
• LogD (pH = 7.4): 0.65182364
• Log P: 1.6198314
• 摩尔折射率: 94.6722 cm^3
• 极化性: 36.78087 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -0.7
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 4