1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 623889
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)CCc2cnccc2)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)CCc1cccnc1
• InChI: InChI=1S/C18H27N3O3/c22-17(6-5-16-4-3-7-19-12-16)21-10-11-24-15-18(23,14-21)13-20-8-1-2-9-20/h3-4,7,12,23H,1-2,5-6,8-11,13-15H2
• InChIKey: KKYHZXKMJRHYOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: 4-(3-pyridin-3-ylpropanoyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.264586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3574321
• LogD (pH = 7.4): -1.7172292
• Log P: -0.02232483
• 摩尔折射率: 91.912 cm^3
• 极化性: 35.966915 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.89
• LOG S: -1.32
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5