1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 648850
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: N1(C(=O)C(Cn2nccc2)C)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)C(Cn1cccn1)C
• InChI: InChI=1S/C17H29N5O/c1-15(13-22-8-4-7-18-22)16(23)21-12-11-20(3)17(14-21)5-9-19(2)10-6-17/h4,7-8,15H,5-6,9-14H2,1-3H3
• InChIKey: NDVIGMAGNJURFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-methyl-3-(pyrazol-1-yl)propan-1-one
• 别名: 1,9-dimethyl-4-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.7829483
• LogD (pH = 7.4): -1.5130436
• Log P: 0.09719213
• 摩尔折射率: 103.3263 cm^3
• 极化性: 35.72169 Å^3
• 极化表面积: 44.61 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: 0
• Log P: 1.17
• LOG S: -2.53
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3