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

• ChemBase编号: 786649
• 分子式: C21H28N2O5
• 平均质量: 388.45742
• 单一同位素质量: 388.19982201
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC3OCCC3)CC2)cc(=O)cc(o1)C
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C21H28N2O5/c1-15-11-16(24)12-18(28-15)20(26)22-8-6-21(7-9-22)5-4-19(25)23(14-21)13-17-3-2-10-27-17/h11-12,17H,2-10,13-14H2,1H3
• InChIKey: KXINGFNCTCUJJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.36441997
• LogD (pH = 7.4): 0.36442065
• Log P: 0.36442065
• 摩尔折射率: 106.0923 cm^3
• 极化性: 39.9386 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: -0.44
• LOG S: -2.97
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 3