2-(3-methylbut-2-en-1-yl)-8-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 536452
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CN1C(=O)OCC1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)C(=O)CN1CCOC1=O)C
• InChI: InChI=1S/C18H27N3O4/c1-14(2)3-6-21-13-18(11-15(21)22)4-7-19(8-5-18)16(23)12-20-9-10-25-17(20)24/h3H,4-13H2,1-2H3
• InChIKey: NNJORBGUVNAEOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylbut-2-en-1-yl)-8-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(3-methylbut-2-en-1-yl)-8-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methylbut-2-en-1-yl)-8-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 18.38822
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.21555679
• LogD (pH = 7.4): -0.21555641
• Log P: -0.21555641
• 摩尔折射率: 93.2934 cm^3
• 极化性: 35.832287 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.87
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4