(4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(1H-pyrrole-2-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 427899
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3[nH]ccc3)CC2)CCC1=O)CCC1=CCCCC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCC1=CCCCC1)CCN(C2)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C21H29N3O2/c25-20-9-8-17-15-23(21(26)18-7-4-12-22-18)13-11-19(17)24(20)14-10-16-5-2-1-3-6-16/h4-5,7,12,17,19,22H,1-3,6,8-11,13-15H2/t17-,19+/m0/s1
• InChIKey: OTKDSXGDSUBYKH-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(1H-pyrrole-2-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(1H-pyrrole-2-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-cyclohex-1-en-1-ylethyl)-6-(1H-pyrrol-2-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.760295
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.871707
• LogD (pH = 7.4): 1.8717073
• Log P: 1.8717076
• 摩尔折射率: 103.2015 cm^3
• 极化性: 39.12004 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.17
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4