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

• ChemBase编号: 469870
• 分子式: C17H29N7O
• 平均质量: 347.45846
• 单一同位素质量: 347.24335858
• SMILES: n1nn(cn1)CCCN1CC2(N(CC1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCCn1cnnn1)CCN2C
• InChI: InChI=1S/C17H29N7O/c1-3-8-23-11-7-17(6-5-16(23)25)14-22(13-12-21(17)2)9-4-10-24-15-18-19-20-24/h3,15H,1,4-14H2,2H3
• InChIKey: KLGOTYAINQCANI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.7549849
• LogD (pH = 7.4): -2.2390928
• Log P: -0.4742773
• 摩尔折射率: 111.2427 cm^3
• 极化性: 37.354195 Å^3
• 极化表面积: 70.39 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: 6
• 质子供体: 0
• Log P: 0.29
• LOG S: -3.29
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6