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

• ChemBase编号: 393497
• 分子式: C18H29ClN4O2
• 平均质量: 368.90146
• 单一同位素质量: 368.19790387
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC2(C(=O)N(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1c(CC)nn(c1Cl)C
• InChI: InChI=1S/C18H29ClN4O2/c1-4-15-14(16(19)21(2)20-15)12-22-9-7-18(13-22)6-5-8-23(17(18)24)10-11-25-3/h4-13H2,1-3H3
• InChIKey: UOFWMCMMRSATPU-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-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4849206
• LogD (pH = 7.4): 0.26468188
• Log P: 1.3983976
• 摩尔折射率: 111.1848 cm^3
• 极化性: 38.50377 Å^3
• 极化表面积: 50.6 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: 1.72
• LOG S: -3.36
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6