1-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 418710
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1nn(cn1)CCC(=O)N1CC2(CN(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)CCn1cnnn1
• InChI: InChI=1S/C20H28N6O/c1-17-4-2-5-18(12-17)13-24-9-3-7-20(14-24)8-11-25(15-20)19(27)6-10-26-16-21-22-23-26/h2,4-5,12,16H,3,6-11,13-15H2,1H3
• InChIKey: FTYHSNJEFKFLQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 7-(3-methylbenzyl)-2-[3-(1H-tetrazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.725616
• LogD (pH = 7.4): -0.1502023
• Log P: 1.4937941
• 摩尔折射率: 118.3696 cm^3
• 极化性: 40.1277 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.54
• LOG S: -1.9
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5