2-[3-(1H-imidazol-1-yl)propyl]-9-(3-methyl-1H-pyrazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 470996
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCCn3cncc3)CC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCCn1ccnc1
• InChI: InChI=1S/C20H28N6O2/c1-16-13-17(23-22-16)19(28)25-10-5-20(6-11-25)4-3-18(27)26(14-20)9-2-8-24-12-7-21-15-24/h7,12-13,15H,2-6,8-11,14H2,1H3,(H,22,23)
• InChIKey: NMNFVXVWUKOCDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1H-imidazol-1-yl)propyl]-9-(3-methyl-1H-pyrazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[3-(imidazol-1-yl)propyl]-9-(5-methyl-2H-pyrazole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[3-(1H-imidazol-1-yl)propyl]-9-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.848127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0547965
• LogD (pH = 7.4): -0.5919521
• Log P: -0.5217765
• 摩尔折射率: 107.0542 cm^3
• 极化性: 40.034473 Å^3
• 极化表面积: 87.12 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: -0.91
• LOG S: -2.54
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 5