2-{9-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide

• ChemBase编号: 398181
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(Cn1nccc1)C)CC2)CC(=O)N
• Canonical SMILES: NC(=O)CN1CC2(CCN(CC2)C(=O)C(Cn2cccn2)C)CCC1=O
• InChI: InChI=1S/C18H27N5O3/c1-14(11-23-8-2-7-20-23)17(26)21-9-5-18(6-10-21)4-3-16(25)22(13-18)12-15(19)24/h2,7-8,14H,3-6,9-13H2,1H3,(H2,19,24)
• InChIKey: JZRBEUOXWWFUHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{9-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide
• IUPAC传统名: 2-{9-[2-methyl-3-(pyrazol-1-yl)propanoyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide
• 别名: 2-{9-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-3-oxo-2,9-diazaspiro[5.5]undec-2-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.861369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1450526
• LogD (pH = 7.4): -1.14492
• Log P: -1.1449182
• 摩尔折射率: 107.0044 cm^3
• 极化性: 36.989376 Å^3
• 极化表面积: 101.53 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: 4
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.62
• 极化表面积: 101.53 Å^2
• 可自由旋转的化学键: 5