2-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 449803
• 分子式: C19H27ClN4O2
• 平均质量: 378.89628
• 单一同位素质量: 378.1822538
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)CCn2ncc(c2)Cl)CC1
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C19H27ClN4O2/c20-16-11-21-24(13-16)9-5-17(25)23-10-7-19(14-23)6-2-8-22(18(19)26)12-15-3-1-4-15/h11,13,15H,1-10,12,14H2
• InChIKey: KMPUGQXVSCXIDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[3-(4-chloropyrazol-1-yl)propanoyl]-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.537595
• LogD (pH = 7.4): 1.5376109
• Log P: 1.5376111
• 摩尔折射率: 111.3217 cm^3
• 极化性: 38.780285 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 2.46
• LOG S: -4.06
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5