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

• ChemBase编号: 463194
• 分子式: C16H25N7O2
• 平均质量: 347.4154
• 单一同位素质量: 347.20697308
• SMILES: n1(nncn1)CC(=O)N1CC2(N(CC1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)Cn1ncnn1
• InChI: InChI=1S/C16H25N7O2/c1-3-7-21-8-6-16(5-4-14(21)24)12-22(10-9-20(16)2)15(25)11-23-18-13-17-19-23/h3,13H,1,4-12H2,2H3
• InChIKey: BGPNMUSFIWECEY-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-1,2,3,4-tetrazol-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-(1,2,3,4-tetrazol-2-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-1-methyl-4-(2H-tetrazol-2-ylacetyl)-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): -3.1203077
• LogD (pH = 7.4): -1.4125831
• Log P: -0.930836
• 摩尔折射率: 105.7489 cm^3
• 极化性: 35.315525 Å^3
• 极化表面积: 87.46 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: 6
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.41
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4