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

• ChemBase编号: 338804
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: N1(C(=O)Cn2cnnc2)CC2(N(CC1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)Cn1cnnc1
• InChI: InChI=1S/C17H26N6O2/c1-3-7-22-8-6-17(5-4-15(22)24)12-23(10-9-20(17)2)16(25)11-21-13-18-19-14-21/h3,13-14H,1,4-12H2,2H3
• InChIKey: LOMKDRHJSRREPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-(prop-2-en-1-yl)-4-[2-(4H-1,2,4-triazol-4-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-9-(prop-2-en-1-yl)-4-[2-(1,2,4-triazol-4-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-1-methyl-4-(4H-1,2,4-triazol-4-ylacetyl)-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): -3.8589125
• LogD (pH = 7.4): -2.1509511
• Log P: -1.6692002
• 摩尔折射率: 96.6495 cm^3
• 极化性: 36.1644 Å^3
• 极化表面积: 74.57 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: 5
• 质子供体: 0
• Log P: -0.14
• LOG S: -2.92
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 4