2-cyclopentyl-9-(6-methyl-4-oxo-4H-pyran-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 759986
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)C3CCCC3)CC2)cc(=O)cc(o1)C
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C21H28N2O4/c1-15-12-17(24)13-18(27-15)20(26)22-10-8-21(9-11-22)7-6-19(25)23(14-21)16-4-2-3-5-16/h12-13,16H,2-11,14H2,1H3
• InChIKey: AXYVZXNMNPLCRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-(6-methyl-4-oxo-4H-pyran-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-(6-methyl-4-oxopyran-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-[(6-methyl-4-oxo-4H-pyran-2-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3005323
• LogD (pH = 7.4): 1.3005335
• Log P: 1.3005335
• 摩尔折射率: 104.2508 cm^3
• 极化性: 39.21791 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.81
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 2