1-{3,9-diazaspiro[5.5]undecan-3-yl}-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one

• ChemBase编号: 630922
• 分子式: C18H34N4O
• 平均质量: 322.48876
• 单一同位素质量: 322.27326173
• SMILES: N1(C(=O)CCN2CCN(CCC2)C)CCC2(CC1)CCNCC2
• Canonical SMILES: CN1CCCN(CC1)CCC(=O)N1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C18H34N4O/c1-20-10-2-11-21(16-15-20)12-3-17(23)22-13-6-18(7-14-22)4-8-19-9-5-18/h19H,2-16H2,1H3
• InChIKey: MIIJCZVAVOFDMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -7.172621
• LogD (pH = 7.4): -5.16767
• Log P: -0.24985754
• 摩尔折射率: 95.6991 cm^3
• 极化性: 37.48653 Å^3
• 极化表面积: 38.82 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: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.1
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 3