8-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 619080
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)CCCn1nnnc1C)CCc1ccccc1
• Canonical SMILES: O=C1OC2(CN1CCc1ccccc1)CCN(CC2)CCCn1nnnc1C
• InChI: InChI=1S/C20H28N6O2/c1-17-21-22-23-26(17)12-5-11-24-14-9-20(10-15-24)16-25(19(27)28-20)13-8-18-6-3-2-4-7-18/h2-4,6-7H,5,8-16H2,1H3
• InChIKey: CXVUVULVEUHCRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-3-(2-phenylethyl)-1-oxa-3,8-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): -1.8940998
• LogD (pH = 7.4): -0.21850531
• Log P: 1.1927503
• 摩尔折射率: 119.4939 cm^3
• 极化性: 40.75556 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.87
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7