1-{1-oxa-8-azaspiro[4.5]decan-8-yl}-3-phenyl-2-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 360912
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1(C(C(=O)N2CCC3(OCCC3)CC2)Cc2ccccc2)nnnc1
• Canonical SMILES: O=C(C(n1cnnn1)Cc1ccccc1)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C18H23N5O2/c24-17(22-10-8-18(9-11-22)7-4-12-25-18)16(23-14-19-20-21-23)13-15-5-2-1-3-6-15/h1-3,5-6,14,16H,4,7-13H2
• InChIKey: PXORGQYGPNNIRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-oxa-8-azaspiro[4.5]decan-8-yl}-3-phenyl-2-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{1-oxa-8-azaspiro[4.5]decan-8-yl}-3-phenyl-2-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 8-[3-phenyl-2-(1H-tetrazol-1-yl)propanoyl]-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9869473
• LogD (pH = 7.4): 0.9869474
• Log P: 0.9869474
• 摩尔折射率: 106.2538 cm^3
• 极化性: 35.70935 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.39
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4