3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-N-(pyridin-3-yl)propanamide

• ChemBase编号: 682264
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C12(CCN(CCC(=O)Nc3cnccc3)CC1)OCCCC2O
• Canonical SMILES: O=C(Nc1cccnc1)CCN1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C17H25N3O3/c21-15-4-2-12-23-17(15)6-10-20(11-7-17)9-5-16(22)19-14-3-1-8-18-13-14/h1,3,8,13,15,21H,2,4-7,9-12H2,(H,19,22)
• InChIKey: UCAZUFHFNKBXRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-N-(pyridin-3-yl)propanamide
• IUPAC传统名: 3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-N-(pyridin-3-yl)propanamide
• 别名: 3-(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-N-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 12.652365
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2824185
• LogD (pH = 7.4): -1.5697032
• Log P: -0.21778768
• 摩尔折射率: 88.7611 cm^3
• 极化性: 34.12011 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.53
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 4