7-(cyclopropylmethyl)-2-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 765096
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(n(nnn1)c1ccccc1)N1CC2(C(=O)N(CC3CC3)CCC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)c1nnnn1c1ccccc1)CC1CC1
• InChI: InChI=1S/C19H24N6O/c26-17-19(9-4-11-23(17)13-15-7-8-15)10-12-24(14-19)18-20-21-22-25(18)16-5-2-1-3-6-16/h1-3,5-6,15H,4,7-14H2
• InChIKey: DFISFQYSCZOAEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(1-phenyl-1,2,3,4-tetrazol-5-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-(1-phenyl-1H-tetrazol-5-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5354488
• LogD (pH = 7.4): 2.5354502
• Log P: 2.5354502
• 摩尔折射率: 101.4497 cm^3
• 极化性: 37.91597 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.41
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4