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

• ChemBase编号: 735777
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)c1c(ccnc1)C)CC2)C
• Canonical SMILES: O=C1N(C)CC2(CC1c1ccccc1)CCN(CC2)C(=O)c1cnccc1C
• InChI: InChI=1S/C23H27N3O2/c1-17-8-11-24-15-20(17)22(28)26-12-9-23(10-13-26)14-19(21(27)25(2)16-23)18-6-4-3-5-7-18/h3-8,11,15,19H,9-10,12-14,16H2,1-2H3
• InChIKey: KMKAGEIQYUPCDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-(4-methylpyridine-3-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-(4-methylpyridine-3-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-[(4-methyl-3-pyridinyl)carbonyl]-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): 2.0818117
• LogD (pH = 7.4): 2.127695
• Log P: 2.1283207
• 摩尔折射率: 109.6457 cm^3
• 极化性: 41.785156 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.28
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2