1-methyl-8-(6-methylpyridine-3-carbonyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 404885
• 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)c1cnc(cc1)C)CC2)C
• Canonical SMILES: O=C1C(CC2(N1C)CCN(CC2)C(=O)c1ccc(nc1)C)c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-16-8-9-18(15-23-16)20(26)25-12-10-22(11-13-25)14-19(21(27)24(22)2)17-6-4-3-5-7-17/h3-9,15,19H,10-14H2,1-2H3
• InChIKey: SCVDOCTXLJFWCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-(6-methylpyridine-3-carbonyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-methyl-8-(6-methylpyridine-3-carbonyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-methyl-8-[(6-methyl-3-pyridinyl)carbonyl]-3-phenyl-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): 1.2374865
• LogD (pH = 7.4): 1.265824
• Log P: 1.2661984
• 摩尔折射率: 104.5411 cm^3
• 极化性: 39.94454 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: 1.28
• LOG S: -2.94
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2