(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(3-phenyl-1,2-oxazole-4-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 645932
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)c(noc1)c1ccccc1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1conc1c1ccccc1
• InChI: InChI=1S/C21H26N4O3/c1-22-10-12-25-18-9-11-24(13-16(18)7-8-19(25)26)21(27)17-14-28-23-20(17)15-5-3-2-4-6-15/h2-6,14,16,18,22H,7-13H2,1H3/t16-,18+/m0/s1
• InChIKey: OFEINHSUDRCYMH-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(3-phenyl-1,2-oxazole-4-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(3-phenyl-1,2-oxazole-4-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-[(3-phenylisoxazol-4-yl)carbonyl]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): -2.350996
• LogD (pH = 7.4): -1.2996578
• Log P: 0.8297212
• 摩尔折射率: 106.2228 cm^3
• 极化性: 41.638145 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: -0.64
• LOG S: -2.75
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 5