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

• ChemBase编号: 835669
• 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(Cc1ncccc1)CC2)C
• Canonical SMILES: O=C1N(C)CC2(CC1c1ccccc1)CCN(CC2)Cc1ccccn1
• InChI: InChI=1S/C22H27N3O/c1-24-17-22(15-20(21(24)26)18-7-3-2-4-8-18)10-13-25(14-11-22)16-19-9-5-6-12-23-19/h2-9,12,20H,10-11,13-17H2,1H3
• InChIKey: YREDDXOMPINMKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-phenyl-9-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-4-phenyl-9-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-4-phenyl-9-(2-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): 0.16194442
• LogD (pH = 7.4): 1.8658699
• Log P: 2.3397756
• 摩尔折射率: 103.7532 cm^3
• 极化性: 40.57152 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