8-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 482135
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CN1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: CN1CC2(OC1=O)CCN(CC2)Cc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C18H21ClN4O2/c1-22-12-18(25-17(22)24)6-8-23(9-7-18)11-14-10-20-21-16(14)13-2-4-15(19)5-3-13/h2-5,10H,6-9,11-12H2,1H3,(H,20,21)
• InChIKey: IOKVEXDEXFGHCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 14.473411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3352386
• LogD (pH = 7.4): 1.4264642
• Log P: 2.4811823
• 摩尔折射率: 97.1236 cm^3
• 极化性: 38.489754 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.02
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3