2-methyl-4-phenyl-9-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 557909
• 分子式: C22H29N3
• 平均质量: 335.48576
• 单一同位素质量: 335.23614794
• SMILES: N1(CC(CC2(C1)CCN(Cc1ccncc1)CC2)c1ccccc1)C
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)Cc1ccncc1)c1ccccc1
• InChI: InChI=1S/C22H29N3/c1-24-17-21(20-5-3-2-4-6-20)15-22(18-24)9-13-25(14-10-22)16-19-7-11-23-12-8-19/h2-8,11-12,21H,9-10,13-18H2,1H3
• InChIKey: SSVUMOKJOUVBTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-phenyl-9-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-methyl-4-phenyl-9-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane
• 别名: 2-methyl-4-phenyl-9-(4-pyridinylmethyl)-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): -3.0386608
• LogD (pH = 7.4): -0.076138556
• Log P: 3.0321906
• 摩尔折射率: 104.547 cm^3
• 极化性: 40.861305 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -1.99
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3