(9-propyl-3-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-3,9-diazaspiro[5.5]undecan-1-yl)methanol

• ChemBase编号: 442496
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(nn[nH]n1)c1ccc(CN2CC(C3(CC2)CCN(CC3)CCC)CO)cc1
• Canonical SMILES: CCCN1CCC2(CC1)CCN(CC2CO)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C21H32N6O/c1-2-10-26-11-7-21(8-12-26)9-13-27(15-19(21)16-28)14-17-3-5-18(6-4-17)20-22-24-25-23-20/h3-6,19,28H,2,7-16H2,1H3,(H,22,23,24,25)
• InChIKey: BXMFYVUBWTUWEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (9-propyl-3-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-3,9-diazaspiro[5.5]undecan-1-yl)methanol
• IUPAC传统名: (9-propyl-3-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-3,9-diazaspiro[5.5]undecan-1-yl)methanol
• 别名: {9-propyl-3-[4-(2H-tetrazol-5-yl)benzyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

理论计算性质

JChem

• Acid pKa: 7.424914
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.2930827
• LogD (pH = 7.4): -1.3963971
• Log P: 0.33673096
• 摩尔折射率: 125.2276 cm^3
• 极化性: 43.653294 Å^3
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.05
• LOG S: -2.75
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 6