(4aS,8aR)-1-(4-hydroxybutyl)-6-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 345457
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCCO)CC2)nonc1C
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1nonc1C
• InChI: InChI=1S/C16H24N4O4/c1-11-15(18-24-17-11)16(23)19-8-6-13-12(10-19)4-5-14(22)20(13)7-2-3-9-21/h12-13,21H,2-10H2,1H3/t12-,13+/m0/s1
• InChIKey: UKRCRFYDPNPQMS-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(4-hydroxybutyl)-6-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(4-hydroxybutyl)-6-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(4-hydroxybutyl)-6-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2102107
• LogD (pH = 7.4): -1.2102103
• Log P: -1.2102103
• 摩尔折射率: 87.6846 cm^3
• 极化性: 32.663292 Å^3
• 极化表面积: 99.77 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: 6
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.01
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5