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

• ChemBase编号: 728427
• 分子式: C18H27ClN4O
• 平均质量: 350.88618
• 单一同位素质量: 350.18733918
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CC2(C(=O)N(CC3CCC3)CCC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1[nH]nc(c1Cl)C)CC1CCC1
• InChI: InChI=1S/C18H27ClN4O/c1-13-16(19)15(21-20-13)11-22-9-7-18(12-22)6-3-8-23(17(18)24)10-14-4-2-5-14/h14H,2-12H2,1H3,(H,20,21)
• InChIKey: CMKROLJZWWJLSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.743344
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.18580288
• LogD (pH = 7.4): 1.5351166
• Log P: 2.0512974
• 摩尔折射率: 96.7178 cm^3
• 极化性: 37.144615 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.18
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4