3-methyl-7-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 769549
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)c1ccc(Cn3nnnc3)cc1)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)C(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C17H20N6O3/c1-21-10-17(26-16(21)25)7-2-8-22(11-17)15(24)14-5-3-13(4-6-14)9-23-12-18-19-20-23/h3-6,12H,2,7-11H2,1H3
• InChIKey: VLOBMDMGZLSXOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-[4-(1H-tetrazol-1-ylmethyl)benzoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4578153
• LogD (pH = 7.4): 0.45781556
• Log P: 0.45781556
• 摩尔折射率: 106.0647 cm^3
• 极化性: 34.859028 Å^3
• 极化表面积: 93.45 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: 6
• 质子供体: 0
• Log P: -0.34
• LOG S: -2.82
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 3