4-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1-(pyridin-4-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 343766
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C1(C(=O)N2CCC3(CC2)CCOCC3)CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)N1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C20H27N3O3/c24-18-13-17(15-23(18)14-16-1-7-21-8-2-16)19(25)22-9-3-20(4-10-22)5-11-26-12-6-20/h1-2,7-8,17H,3-6,9-15H2
• InChIKey: MBLCNNFBFFTYTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• 别名: 4-(3-oxa-9-azaspiro[5.5]undec-9-ylcarbonyl)-1-(4-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.32475907
• LogD (pH = 7.4): -0.21677464
• Log P: -0.21515504
• 摩尔折射率: 98.0268 cm^3
• 极化性: 37.989594 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: -0.25
• LOG S: -1.6
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3