4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 793406
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: c1(ncnn1CC)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)Cc1ncnn1CC
• InChI: InChI=1S/C18H30N6O/c1-4-9-23-10-8-18(7-6-17(23)25)14-22(12-11-21(18)3)13-16-19-15-20-24(16)5-2/h4,15H,1,5-14H2,2-3H3
• InChIKey: OUVADKPFVJZEDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.757598
• LogD (pH = 7.4): -1.0215935
• Log P: 0.18036416
• 摩尔折射率: 111.5774 cm^3
• 极化性: 38.20168 Å^3
• 极化表面积: 57.5 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: 0.76
• LOG S: -2.38
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 5