(4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(3-cyclopropylpropanoyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 327716
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCC3CC3)CC2)CCC1=O)CCC1=CCCCC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCC1=CCCCC1)CCN(C2)C(=O)CCC1CC1
• InChI: InChI=1S/C22H34N2O2/c25-21(10-8-18-6-7-18)23-14-13-20-19(16-23)9-11-22(26)24(20)15-12-17-4-2-1-3-5-17/h4,18-20H,1-3,5-16H2/t19-,20+/m0/s1
• InChIKey: SVCXSXPBIIWSAS-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.430613
• LogD (pH = 7.4): 2.4306142
• Log P: 2.4306142
• 摩尔折射率: 104.47 cm^3
• 极化性: 40.50777 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.17
• LOG S: -5.38
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6