N-(3-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-4-hydroxyphenyl)acetamide

• ChemBase编号: 570512
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C(=O)(c1c(ccc(c1)NC(=O)C)O)N1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)c1cc(ccc1O)NC(=O)C
• InChI: InChI=1S/C19H28N4O3/c1-14(24)20-15-4-5-17(25)16(12-15)18(26)23-11-10-22(3)19(13-23)6-8-21(2)9-7-19/h4-5,12,25H,6-11,13H2,1-3H3,(H,20,24)
• InChIKey: BGTWUEGBYVSIHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-4-hydroxyphenyl)acetamide
• IUPAC传统名: N-(3-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-4-hydroxyphenyl)acetamide
• 别名: N-{3-[(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)carbonyl]-4-hydroxyphenyl}acetamide

理论计算性质

JChem

• Acid pKa: 8.070198
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0205922
• LogD (pH = 7.4): -0.8909478
• Log P: -0.4201415
• 摩尔折射率: 103.1645 cm^3
• 极化性: 38.667503 Å^3
• 极化表面积: 76.12 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: 2
• Log P: 0.51
• LOG S: -2.26
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 2