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

• ChemBase编号: 679108
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3onc(c3)C)CC2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C18H27N3O4/c1-13-10-15(25-19-13)11-18(24)20-8-6-16-14(12-20)4-5-17(23)21(16)7-2-3-9-22/h10,14,16,22H,2-9,11-12H2,1H3/t14-,16+/m0/s1
• InChIKey: ZKLWFPIIPOQXKN-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9201992
• LogD (pH = 7.4): -0.92019403
• Log P: -0.920194
• 摩尔折射率: 93.0569 cm^3
• 极化性: 35.50471 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.84
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6