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

• ChemBase编号: 393038
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C1(=O)N(CC(=O)N2C(c3c(C)cccc3)CCC2)CC2(O1)CCNCC2
• Canonical SMILES: O=C(N1CCCC1c1ccccc1C)CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C20H27N3O3/c1-15-5-2-3-6-16(15)17-7-4-12-23(17)18(24)13-22-14-20(26-19(22)25)8-10-21-11-9-20/h2-3,5-6,17,21H,4,7-14H2,1H3
• InChIKey: BZUNOWDHNSHOGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.306774
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.94294
• LogD (pH = 7.4): -1.0053537
• Log P: 1.2542088
• 摩尔折射率: 98.5251 cm^3
• 极化性: 38.487812 Å^3
• 极化表面积: 61.88 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: 2.51
• LOG S: -3.95
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3