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

• ChemBase编号: 679811
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: N1([C@H]2[C@H](CN(Cc3onc(c3)CC)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1onc(c1)CC
• InChI: InChI=1S/C18H29N3O3/c1-3-15-11-16(24-19-15)13-20-9-7-17-14(12-20)5-6-18(22)21(17)8-4-10-23-2/h11,14,17H,3-10,12-13H2,1-2H3/t14-,17+/m0/s1
• InChIKey: FUIFSYQHVXKWCE-WMLDXEAASA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9302487
• LogD (pH = 7.4): -0.16270801
• Log P: 0.56934464
• 摩尔折射率: 93.4099 cm^3
• 极化性: 35.840496 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.44
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7