2-cyclopropyl-9-[(6-methylpyridin-2-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 412269
• 分子式: C25H33N3
• 平均质量: 375.54962
• 单一同位素质量: 375.26744807
• SMILES: N1(C2CC2)CC(CC2(C1)CCN(Cc1nc(ccc1)C)CC2)c1ccccc1
• Canonical SMILES: Cc1cccc(n1)CN1CCC2(CC1)CC(CN(C2)C1CC1)c1ccccc1
• InChI: InChI=1S/C25H33N3/c1-20-6-5-9-23(26-20)18-27-14-12-25(13-15-27)16-22(21-7-3-2-4-8-21)17-28(19-25)24-10-11-24/h2-9,22,24H,10-19H2,1H3
• InChIKey: HBFWAILPDSCTKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[(6-methylpyridin-2-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-cyclopropyl-9-[(6-methylpyridin-2-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 2-cyclopropyl-9-[(6-methyl-2-pyridinyl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8986018
• LogD (pH = 7.4): 0.97974396
• Log P: 3.710597
• 摩尔折射率: 115.8275 cm^3
• 极化性: 45.58177 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 3.92
• LOG S: -2.98
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4