2-methyl-8-{2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 846191
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1(nnnc1)c1ccc(CC(=O)N2CCC3(CN(C(=O)C3)C)CC2)cc1
• Canonical SMILES: O=C(N1CCC2(CC1)CC(=O)N(C2)C)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C18H22N6O2/c1-22-12-18(11-17(22)26)6-8-23(9-7-18)16(25)10-14-2-4-15(5-3-14)24-13-19-20-21-24/h2-5,13H,6-12H2,1H3
• InChIKey: MEKWEVKGXGKGJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-methyl-8-{2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]acetyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-methyl-8-{[4-(1H-tetrazol-1-yl)phenyl]acetyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.27119762
• LogD (pH = 7.4): -0.27119738
• Log P: -0.27119735
• 摩尔折射率: 98.4772 cm^3
• 极化性: 36.895855 Å^3
• 极化表面积: 84.22 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: 0.28
• LOG S: -3.33
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3