4-{6-oxa-9-azaspiro[4.5]decane-9-carbonyl}-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 385727
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C1(C(=O)N2CC3(OCC2)CCCC3)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C1CC(CN1Cc1ccccn1)C(=O)N1CCOC2(C1)CCCC2
• InChI: InChI=1S/C19H25N3O3/c23-17-11-15(12-22(17)13-16-5-1-4-8-20-16)18(24)21-9-10-25-19(14-21)6-2-3-7-19/h1,4-5,8,15H,2-3,6-7,9-14H2
• InChIKey: SHXZCXKURILAQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-oxa-9-azaspiro[4.5]decane-9-carbonyl}-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-{6-oxa-9-azaspiro[4.5]decane-9-carbonyl}-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• 别名: 4-(6-oxa-9-azaspiro[4.5]dec-9-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): 0.29368442
• LogD (pH = 7.4): 0.31114343
• Log P: 0.31137097
• 摩尔折射率: 92.1669 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: 0.62
• LOG S: -0.93
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3