2-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 653681
• 分子式: C19H29ClN4O
• 平均质量: 364.91276
• 单一同位素质量: 364.20298925
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC2(C(=O)N(CC3CC3)CCC2)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCC2(C1)CCCN(C2=O)CC1CC1)Cl)C
• InChI: InChI=1S/C19H29ClN4O/c1-3-16-15(17(20)22(2)21-16)12-23-10-8-19(13-23)7-4-9-24(18(19)25)11-14-5-6-14/h14H,3-13H2,1-2H3
• InChIKey: YBWIBPXYISIXNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-7-(cyclopropylmethyl)-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): -0.6573689
• LogD (pH = 7.4): 1.0922343
• Log P: 2.2259502
• 摩尔折射率: 112.0833 cm^3
• 极化性: 38.903793 Å^3
• 极化表面积: 41.37 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: 2.61
• LOG S: -4.09
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5