1-methyl-3-phenyl-8-[2-(pyridin-3-yl)acetyl]-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 535918
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(C(=O)Cc1cnccc1)CC2)C
• Canonical SMILES: O=C(N1CCC2(CC1)CC(C(=O)N2C)c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C22H25N3O2/c1-24-21(27)19(18-7-3-2-4-8-18)15-22(24)9-12-25(13-10-22)20(26)14-17-6-5-11-23-16-17/h2-8,11,16,19H,9-10,12-15H2,1H3
• InChIKey: GRWRZRBKIPMHLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-phenyl-8-[2-(pyridin-3-yl)acetyl]-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-methyl-3-phenyl-8-[2-(pyridin-3-yl)acetyl]-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-methyl-3-phenyl-8-(3-pyridinylacetyl)-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0339595
• LogD (pH = 7.4): 1.1138468
• Log P: 1.1149936
• 摩尔折射率: 104.001 cm^3
• 极化性: 40.234993 Å^3
• 极化表面积: 53.51 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: 1.5
• LOG S: -1.83
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3