1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one

• ChemBase编号: 525671
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: C12(c3c(CC1O)cccc3)CCN(C(=O)CCCn1nnnc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)C(O)Cc1c2cccc1)CCCn1cnnn1
• InChI: InChI=1S/C18H23N5O2/c24-16-12-14-4-1-2-5-15(14)18(16)7-10-22(11-8-18)17(25)6-3-9-23-13-19-20-21-23/h1-2,4-5,13,16,24H,3,6-12H2
• InChIKey: CNFIHHHIEXKRQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC传统名: 1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• 别名: 1'-[4-(1H-tetrazol-1-yl)butanoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 14.484297
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3868989
• LogD (pH = 7.4): 0.38689917
• Log P: 0.3868992
• 摩尔折射率: 106.7044 cm^3
• 极化性: 35.56015 Å^3
• 极化表面积: 84.14 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: 1
• Log P: 1.34
• LOG S: -2.83
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4