1,9-dimethyl-4-[4-(1H-pyrazol-1-yl)butanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 837937
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(C(=O)CCCn2nccc2)CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)CCCn1cccn1
• InChI: InChI=1S/C18H29N5O2/c1-20-12-8-18(7-6-16(20)24)15-22(14-13-21(18)2)17(25)5-3-10-23-11-4-9-19-23/h4,9,11H,3,5-8,10,12-15H2,1-2H3
• InChIKey: ZFVVLXIODQTXBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-[4-(1H-pyrazol-1-yl)butanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-[4-(pyrazol-1-yl)butanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-[4-(1H-pyrazol-1-yl)butanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8963435
• LogD (pH = 7.4): -1.1591625
• Log P: -0.59167045
• 摩尔折射率: 107.7769 cm^3
• 极化性: 37.261593 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.45
• LOG S: -2.12
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4