8-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 399496
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CCC(C)C)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCC2(CC1)OC(=O)N(C2)CCC(C)C
• InChI: InChI=1S/C20H32N4O3/c1-5-9-24-16(4)17(13-21-24)18(25)22-11-7-20(8-12-22)14-23(19(26)27-20)10-6-15(2)3/h13,15H,5-12,14H2,1-4H3
• InChIKey: AGTQRLJHALSDRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(5-methyl-1-propylpyrazole-4-carbonyl)-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(3-methylbutyl)-8-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0140996
• LogD (pH = 7.4): 2.014143
• Log P: 2.0141435
• 摩尔折射率: 115.9442 cm^3
• 极化性: 39.75814 Å^3
• 极化表面积: 67.67 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: 2.51
• LOG S: -4.09
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6