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

• ChemBase编号: 852774
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: c1(c(onc1C)C)CN1C[C@H]2[C@H](N(C(=O)CC2)CCCCO)CC1
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C18H29N3O3/c1-13-16(14(2)24-19-13)12-20-9-7-17-15(11-20)5-6-18(23)21(17)8-3-4-10-22/h15,17,22H,3-12H2,1-2H3/t15-,17+/m0/s1
• InChIKey: XSQYFHNDKUKPLH-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-hydroxybutyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-1-(4-hydroxybutyl)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): -2.81344
• LogD (pH = 7.4): -1.0548421
• Log P: 0.022605175
• 摩尔折射率: 93.9486 cm^3
• 极化性: 35.693623 Å^3
• 极化表面积: 69.81 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: 0.52
• LOG S: -2.09
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6