1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-(4-methyl-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 733958
• 分子式: C17H31N3O3
• 平均质量: 325.44634
• 单一同位素质量: 325.23654187
• SMILES: N1(C(=O)CN2CCN(CCC2)C)CCC2(CC1)OCCCC2O
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C17H31N3O3/c1-18-7-3-8-19(12-11-18)14-16(22)20-9-5-17(6-10-20)15(21)4-2-13-23-17/h15,21H,2-14H2,1H3
• InChIKey: HOAXNWJSHJXTCC-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}-2-(4-methyl-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-(4-methyl-1,4-diazepan-1-yl)ethanone
• 别名: 9-[(4-methyl-1,4-diazepan-1-yl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1532555
• LogD (pH = 7.4): -2.4123566
• Log P: -1.1239411
• 摩尔折射率: 90.4724 cm^3
• 极化性: 35.439167 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 2
• 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: -3.05
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 2