8-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 705507
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCC2(OC(=O)N(C2)C(CCC)C)CC1
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1cc(nn1C)C(C)C)C
• InChI: InChI=1S/C20H32N4O3/c1-6-7-15(4)24-13-20(27-19(24)26)8-10-23(11-9-20)18(25)17-12-16(14(2)3)21-22(17)5/h12,14-15H,6-11,13H2,1-5H3
• InChIKey: IUCPUCOTIDOKDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(5-isopropyl-2-methylpyrazole-3-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-(1-methylbutyl)-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): 2.359627
• LogD (pH = 7.4): 2.3597002
• Log P: 2.3597012
• 摩尔折射率: 115.0625 cm^3
• 极化性: 39.757465 Å^3
• 极化表面积: 67.67 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: 1.71
• LOG S: -3.4
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5