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

• ChemBase编号: 359267
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: C1(=O)N(CC(=O)N2C(c3onc(c3)C)CCC2)CC2(O1)CCNCC2
• Canonical SMILES: O=C(N1CCCC1c1onc(c1)C)CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C17H24N4O4/c1-12-9-14(25-19-12)13-3-2-8-21(13)15(22)10-20-11-17(24-16(20)23)4-6-18-7-5-17/h9,13,18H,2-8,10-11H2,1H3
• InChIKey: KICVJGAHIBFJGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[2-(3-methylisoxazol-5-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: 18.285393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0404487
• LogD (pH = 7.4): -3.1028585
• Log P: -0.84329593
• 摩尔折射率: 89.3949 cm^3
• 极化性: 34.560936 Å^3
• 极化表面积: 87.91 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: 6
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.06
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3