1-methyl-9-(prop-2-en-1-yl)-4-[2-(2H-1,2,3-triazol-2-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 389941
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: n1(CC(=O)N2CC3(N(CC2)C)CCN(C(=O)CC3)CC=C)nccn1
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)Cn1nccn1
• InChI: InChI=1S/C17H26N6O2/c1-3-9-21-10-6-17(5-4-15(21)24)14-22(12-11-20(17)2)16(25)13-23-18-7-8-19-23/h3,7-8H,1,4-6,9-14H2,2H3
• InChIKey: DGBNAARHIQPQJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-(prop-2-en-1-yl)-4-[2-(2H-1,2,3-triazol-2-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-(1,2,3-triazol-2-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-1-methyl-4-(2H-1,2,3-triazol-2-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): -3.251267
• LogD (pH = 7.4): -1.5435417
• Log P: -1.0617946
• 摩尔折射率: 106.4138 cm^3
• 极化性: 36.150032 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: 0.47
• LOG S: -2.13
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 4