3-methyl-9-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-3,9-diazaspiro[5.6]dodecane

• ChemBase编号: 353094
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N2CCC3(CCN(CC3)C)CCC2)cc1
• Canonical SMILES: CN1CCC2(CC1)CCCN(CC2)C(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C20H28N6O/c1-24-12-8-20(9-13-24)7-2-11-25(14-10-20)19(27)18-5-3-17(4-6-18)15-26-16-21-22-23-26/h3-6,16H,2,7-15H2,1H3
• InChIKey: KEJFJDOCXISJGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-9-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-3,9-diazaspiro[5.6]dodecane
• IUPAC传统名: 3-methyl-9-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-3,9-diazaspiro[5.6]dodecane
• 别名: 3-methyl-9-[4-(1H-tetrazol-1-ylmethyl)benzoyl]-3,9-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9600645
• LogD (pH = 7.4): -1.0539451
• Log P: 1.5002819
• 摩尔折射率: 119.3106 cm^3
• 极化性: 39.90775 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.88
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3