2-(cyclopropylmethyl)-9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 536403
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCc1n[nH]c(c1C)C)CC2)CC1CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CC1CC1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C21H32N4O2/c1-15-16(2)22-23-18(15)5-6-19(26)24-11-9-21(10-12-24)8-7-20(27)25(14-21)13-17-3-4-17/h17H,3-14H2,1-2H3,(H,22,23)
• InChIKey: WOHRRWBDOLJRGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2519361
• LogD (pH = 7.4): 1.2521726
• Log P: 1.2521756
• 摩尔折射率: 106.1408 cm^3
• 极化性: 40.368183 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.68
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5