2-methyl-4-phenyl-9-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 405837
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(Cc1ccncc1)CC2)C
• Canonical SMILES: CN1CC2(CCN(CC2)Cc2ccncc2)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C22H27N3O/c1-24-17-22(15-20(21(24)26)19-5-3-2-4-6-19)9-13-25(14-10-22)16-18-7-11-23-12-8-18/h2-8,11-12,20H,9-10,13-17H2,1H3
• InChIKey: IKRYXNNNAJOYSD-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]undecan-3-one
• IUPAC传统名: 2-methyl-4-phenyl-9-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-4-phenyl-9-(4-pyridinylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.66496116
• LogD (pH = 7.4): 1.077844
• Log P: 2.2583036
• 摩尔折射率: 104.2754 cm^3
• 极化性: 40.5704 Å^3
• 极化表面积: 36.44 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: 2.08
• LOG S: -2.23
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3