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

• ChemBase编号: 776935
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: C(=O)(C(n1nccc1)CC)N1CCC2(N(CCN(C2)C)C)CC1
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)CN(C)CCN2C)n1cccn1
• InChI: InChI=1S/C17H29N5O/c1-4-15(22-9-5-8-18-22)16(23)21-10-6-17(7-11-21)14-19(2)12-13-20(17)3/h5,8-9,15H,4,6-7,10-14H2,1-3H3
• InChIKey: FJFCABZRQGCVPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7889004
• LogD (pH = 7.4): -1.1857547
• Log P: 0.40847975
• 摩尔折射率: 103.0703 cm^3
• 极化性: 35.72111 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.15
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3