9-[3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 354803
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: n1(nc(nc1C)C)CC(C(=O)N1CCC2(CN(C(=O)CC2)CC=C)CC1)C
• Canonical SMILES: C=CCN1CC2(CCN(CC2)C(=O)C(Cn2nc(nc2C)C)C)CCC1=O
• InChI: InChI=1S/C20H31N5O2/c1-5-10-24-14-20(7-6-18(24)26)8-11-23(12-9-20)19(27)15(2)13-25-17(4)21-16(3)22-25/h5,15H,1,6-14H2,2-4H3
• InChIKey: PKOFVVOWFZIPGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[3-(dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-allyl-9-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0219213
• LogD (pH = 7.4): 1.0228517
• Log P: 1.0228636
• 摩尔折射率: 116.4995 cm^3
• 极化性: 39.979504 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.64
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5