2-cyclopropyl-9-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 626116
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1(C2CC2)CC(CC2(C1)CCN(Cc1nnc(o1)C)CC2)c1ccccc1
• Canonical SMILES: Cc1nnc(o1)CN1CCC2(CC1)CN(CC(C2)c1ccccc1)C1CC1
• InChI: InChI=1S/C22H30N4O/c1-17-23-24-21(27-17)15-25-11-9-22(10-12-25)13-19(18-5-3-2-4-6-18)14-26(16-22)20-7-8-20/h2-6,19-20H,7-16H2,1H3
• InChIKey: ZWVSMPIPUOHUKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-cyclopropyl-9-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 2-cyclopropyl-9-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0751832
• LogD (pH = 7.4): -0.51532644
• Log P: 1.8930984
• 摩尔折射率: 108.6084 cm^3
• 极化性: 41.522247 Å^3
• 极化表面积: 45.4 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: 3.22
• LOG S: -3.61
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4