2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 830531
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C12(CCN(CC(=O)NCc3ncccc3)CC1)OCCCC2O
• Canonical SMILES: O=C(CN1CCC2(CC1)OCCCC2O)NCc1ccccn1
• InChI: InChI=1S/C17H25N3O3/c21-15-5-3-11-23-17(15)6-9-20(10-7-17)13-16(22)19-12-14-4-1-2-8-18-14/h1-2,4,8,15,21H,3,5-7,9-13H2,(H,19,22)
• InChIKey: JBNWOSFQRNCTBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.544117
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2496822
• LogD (pH = 7.4): -0.8318652
• Log P: -0.66642386
• 摩尔折射率: 86.5937 cm^3
• 极化性: 34.128136 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: 1.41
• LOG S: -1.43
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 4