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

• ChemBase编号: 568619
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cc(no1)C(C)C)CC2)CCOc1ccccc1
• Canonical SMILES: O=C1OC2(CN1CCOc1ccccc1)CCN(CC2)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C22H29N3O4/c1-17(2)20-14-19(29-23-20)15-24-10-8-22(9-11-24)16-25(21(26)28-22)12-13-27-18-6-4-3-5-7-18/h3-7,14,17H,8-13,15-16H2,1-2H3
• InChIKey: JFQRVMYBJXJPMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-phenoxyethyl)-8-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(3-isopropylisoxazol-5-yl)methyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.80124664
• LogD (pH = 7.4): 2.4590278
• Log P: 2.8433664
• 摩尔折射率: 109.5318 cm^3
• 极化性: 42.42677 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.76
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 7