2-[3-(dimethylamino)propyl]-9-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 316790
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: n1(C(C(=O)N2CCC3(CN(C(=O)CC3)CCCN(C)C)CC2)C)ncc(c1)C
• Canonical SMILES: CN(CCCN1CC2(CCN(CC2)C(=O)C(n2ncc(c2)C)C)CCC1=O)C
• InChI: InChI=1S/C21H35N5O2/c1-17-14-22-26(15-17)18(2)20(28)24-12-8-21(9-13-24)7-6-19(27)25(16-21)11-5-10-23(3)4/h14-15,18H,5-13,16H2,1-4H3
• InChIKey: NTBPFNQGPALYRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(dimethylamino)propyl]-9-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[3-(dimethylamino)propyl]-9-[2-(4-methylpyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[3-(dimethylamino)propyl]-9-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.758987
• LogD (pH = 7.4): -1.3274502
• Log P: 0.5648319
• 摩尔折射率: 122.2433 cm^3
• 极化性: 42.69884 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -3.06
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6