3-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 499908
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)CN2C(=O)OC3(C2)CCNCC3)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C18H27N5O3/c1-13-9-14(2)23(20-13)15-3-8-21(10-15)16(24)11-22-12-18(26-17(22)25)4-6-19-7-5-18/h9,15,19H,3-8,10-12H2,1-2H3
• InChIKey: JHUMVAGUCDSUFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 18.367691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.140454
• LogD (pH = 7.4): -3.2001333
• Log P: -0.94053596
• 摩尔折射率: 106.9603 cm^3
• 极化性: 37.106922 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.65
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3