propyl 2-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate

• ChemBase编号: 369005
• 分子式: C18H29ClN4O2
• 平均质量: 368.90146
• 单一同位素质量: 368.19790387
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC2(CN(C(=O)OCCC)CCC2)CC1
• Canonical SMILES: CCCOC(=O)N1CCCC2(C1)CCN(C2)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C18H29ClN4O2/c1-4-10-25-17(24)23-8-5-6-18(13-23)7-9-22(12-18)11-15-14(2)20-21(3)16(15)19/h4-13H2,1-3H3
• InChIKey: HWNWHNCVAHUPGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 2-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate
• IUPAC传统名: propyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate
• 别名: propyl 2-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.107844815
• LogD (pH = 7.4): 1.5953478
• Log P: 2.0662262
• 摩尔折射率: 110.8505 cm^3
• 极化性: 38.504044 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 2.55
• LOG S: -3.06
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5