(4aS,8aR)-6-[2-(morpholin-4-yl)-2-oxoethyl]-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 705042
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: N1([C@H]2[C@H](CN(CC(=O)N3CCOCC3)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccn1)CCN(C2)CC(=O)N1CCOCC1
• InChI: InChI=1S/C21H30N4O3/c26-20-5-4-17-15-23(16-21(27)24-11-13-28-14-12-24)9-7-19(17)25(20)10-6-18-3-1-2-8-22-18/h1-3,8,17,19H,4-7,9-16H2/t17-,19+/m0/s1
• InChIKey: FVAMGZIZAYWVEO-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-(morpholin-4-yl)-2-oxoethyl]-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[2-(morpholin-4-yl)-2-oxoethyl]-1-[2-(pyridin-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(2-morpholin-4-yl-2-oxoethyl)-1-(2-pyridin-2-ylethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.834057
• LogD (pH = 7.4): -1.0714692
• Log P: -0.55938756
• 摩尔折射率: 105.7581 cm^3
• 极化性: 41.35837 Å^3
• 极化表面积: 65.98 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: 0
• Log P: 0.72
• LOG S: -1.33
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5