3-(pentan-2-yl)-8-[2-(trimethyl-1H-pyrazol-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 845861
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1CCC2(OC(=O)N(C2)C(CCC)C)CC1
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)Cn1nc(c(c1C)C)C)C
• InChI: InChI=1S/C20H32N4O3/c1-6-7-14(2)23-13-20(27-19(23)26)8-10-22(11-9-20)18(25)12-24-17(5)15(3)16(4)21-24/h14H,6-13H2,1-5H3
• InChIKey: FUNGRVVLAYFHSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pentan-2-yl)-8-[2-(trimethyl-1H-pyrazol-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(pentan-2-yl)-8-[2-(trimethylpyrazol-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]-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): 1.7273129
• LogD (pH = 7.4): 1.7295326
• Log P: 1.729561
• 摩尔折射率: 115.0029 cm^3
• 极化性: 39.887535 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: 3.38
• LOG S: -4.83
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5