(4aS,8aR)-6-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 530111
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(CC(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)c(onc1C)C
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C18H28N4O3/c1-12-15(13(2)25-20-12)10-18(24)21-8-6-16-14(11-21)4-5-17(23)22(16)9-7-19-3/h14,16,19H,4-11H2,1-3H3/t14-,16+/m0/s1
• InChIKey: KXSCYINUWGAOFB-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0730224
• LogD (pH = 7.4): -3.0216372
• Log P: -0.8922576
• 摩尔折射率: 95.2512 cm^3
• 极化性: 36.301853 Å^3
• 极化表面积: 78.68 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: 5
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.03
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 5