4-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 349542
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C1(C(=O)N2CCC3(OCCC3)CC2)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C1CC(CN1Cc1ccccn1)C(=O)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C19H25N3O3/c23-17-12-15(13-22(17)14-16-4-1-2-8-20-16)18(24)21-9-6-19(7-10-21)5-3-11-25-19/h1-2,4,8,15H,3,5-7,9-14H2
• InChIKey: DBEJPIADANKXEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• 别名: 4-(1-oxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-1-(2-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4755334
• LogD (pH = 7.4): -0.45807442
• Log P: -0.45784688
• 摩尔折射率: 92.6957 cm^3
• 极化性: 36.154263 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: -0.22
• LOG S: -1.53
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3