2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-(7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-2-yl)ethan-1-one

• ChemBase编号: 588409
• 分子式: C21H31N7O
• 平均质量: 397.51714
• 单一同位素质量: 397.25900865
• SMILES: n1(c(nnn1)N)CC(=O)N1CC2(CN(Cc3ccc(cc3)C(C)C)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)C(C)C)Cn1nnnc1N
• InChI: InChI=1S/C21H31N7O/c1-16(2)18-6-4-17(5-7-18)12-26-10-3-8-21(14-26)9-11-27(15-21)19(29)13-28-20(22)23-24-25-28/h4-7,16H,3,8-15H2,1-2H3,(H2,22,23,25)
• InChIKey: NPCGMLQBDFAHOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-(7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-2-yl)ethan-1-one
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-1-{7-[(4-isopropylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}ethanone
• 别名: 1-{2-[7-(4-isopropylbenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-2-oxoethyl}-1H-tetrazol-5-amine

理论计算性质

JChem

• Acid pKa: 17.289204
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3107288
• LogD (pH = 7.4): 0.3214235
• Log P: 1.8436931
• 摩尔折射率: 126.9935 cm^3
• 极化性: 43.103367 Å^3
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.73
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 4