1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one

• ChemBase编号: 454856
• 分子式: C18H33N3O3
• 平均质量: 339.47292
• 单一同位素质量: 339.25219193
• SMILES: N1(C(=O)CCN2CCN(CCC2)C)CCC2(CC1)OCCCC2O
• Canonical SMILES: CN1CCCN(CC1)CCC(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C18H33N3O3/c1-19-8-3-9-20(14-13-19)10-5-17(23)21-11-6-18(7-12-21)16(22)4-2-15-24-18/h16,22H,2-15H2,1H3
• InChIKey: SYABFKKUIGFECR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one
• IUPAC传统名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one
• 别名: 9-[3-(4-methyl-1,4-diazepan-1-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.9862585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.5787477
• LogD (pH = 7.4): -3.0469952
• Log P: -0.8869283
• 摩尔折射率: 95.1718 cm^3
• 极化性: 37.277203 Å^3
• 极化表面积: 56.25 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: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.15
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 3