3-[2-oxo-2-(7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-2-yl)ethyl]-1,3-oxazolidin-2-one

• ChemBase编号: 444735
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: C1(=O)N(CC(=O)N2CC3(CN(Cc4ccc(cc4)C(C)C)CCC3)CC2)CCO1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)C(C)C)CN1CCOC1=O
• InChI: InChI=1S/C23H33N3O3/c1-18(2)20-6-4-19(5-7-20)14-24-10-3-8-23(16-24)9-11-26(17-23)21(27)15-25-12-13-29-22(25)28/h4-7,18H,3,8-17H2,1-2H3
• InChIKey: BUXZSNWWGPEPIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-2-yl)ethyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(2-{7-[(4-isopropylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• 别名: 3-{2-[7-(4-isopropylbenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.382406
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.65393406
• LogD (pH = 7.4): 0.97821766
• Log P: 2.5004873
• 摩尔折射率: 113.1991 cm^3
• 极化性: 44.004616 Å^3
• 极化表面积: 53.09 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: 3.72
• LOG S: -2.64
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4