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

• ChemBase编号: 474272
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCn3ncnc3)CC2)CCC1=O)CCC1=CCCCC1
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCC1=CCCCC1)CCn1cncn1
• InChI: InChI=1S/C21H31N5O2/c27-20(10-12-25-16-22-15-23-25)24-11-9-19-18(14-24)6-7-21(28)26(19)13-8-17-4-2-1-3-5-17/h4,15-16,18-19H,1-3,5-14H2/t18-,19+/m0/s1
• InChIKey: XVJOEYANSARLRL-RBUKOAKNSA-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-(1H-1,2,4-triazol-1-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-[3-(1,2,4-triazol-1-yl)propanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-cyclohex-1-en-1-ylethyl)-6-[3-(1H-1,2,4-triazol-1-yl)propanoyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6703323
• LogD (pH = 7.4): 0.67057276
• Log P: 0.6705758
• 摩尔折射率: 120.1705 cm^3
• 极化性: 41.250275 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.7
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6