2-methyl-4-phenyl-9-[2-(pyrrolidin-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 577639
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)CN1CCCC1)CC2)C
• Canonical SMILES: O=C(N1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C22H31N3O2/c1-23-17-22(15-19(21(23)27)18-7-3-2-4-8-18)9-13-25(14-10-22)20(26)16-24-11-5-6-12-24/h2-4,7-8,19H,5-6,9-17H2,1H3
• InChIKey: XJGQYFQKKMPMAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-phenyl-9-[2-(pyrrolidin-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-4-phenyl-9-[2-(pyrrolidin-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-4-phenyl-9-(1-pyrrolidinylacetyl)-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): -1.2469723
• LogD (pH = 7.4): 0.52256006
• Log P: 1.2756933
• 摩尔折射率: 107.0609 cm^3
• 极化性: 41.54803 Å^3
• 极化表面积: 43.86 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: 2.23
• LOG S: -3.8
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3