1-{2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 741273
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: N1(C2CC2)CC(CC2(C1)CCN(C(=O)Cn1nnnc1)CC2)c1ccccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CN(CC(C2)c1ccccc1)C1CC1)Cn1cnnn1
• InChI: InChI=1S/C21H28N6O/c28-20(14-27-16-22-23-24-27)25-10-8-21(9-11-25)12-18(17-4-2-1-3-5-17)13-26(15-21)19-6-7-19/h1-5,16,18-19H,6-15H2
• InChIKey: ZHMFKUVYZAZLIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 2-cyclopropyl-4-phenyl-9-(1H-tetrazol-1-ylacetyl)-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0843937
• LogD (pH = 7.4): -0.7215585
• Log P: 1.2718893
• 摩尔折射率: 120.5492 cm^3
• 极化性: 41.243587 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: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.9
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4