2-ethyl-9-(2-methylpyridin-4-yl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 856198
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(c1cc(ncc1)C)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)c2ccnc(c2)C)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C23H29N3O/c1-3-25-17-23(16-21(22(25)27)19-7-5-4-6-8-19)10-13-26(14-11-23)20-9-12-24-18(2)15-20/h4-9,12,15,21H,3,10-11,13-14,16-17H2,1-2H3
• InChIKey: BJKZWJJUBDKHLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-(2-methylpyridin-4-yl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-(2-methylpyridin-4-yl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-(2-methyl-4-pyridinyl)-4-phenyl-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): 1.4651471
• LogD (pH = 7.4): 1.6579411
• Log P: 2.9131289
• 摩尔折射率: 109.5014 cm^3
• 极化性: 41.941963 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: 2
• 质子供体: 0
• Log P: 3.68
• LOG S: -4.99
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3