3-(2-phenoxyethyl)-8-{spiro[2.3]hexane-1-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 578009
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: C1(C2(C1)CCC2)C(=O)N1CCC2(OC(=O)N(C2)CCOc2ccccc2)CC1
• Canonical SMILES: O=C(C1CC21CCC2)N1CCC2(CC1)CN(C(=O)O2)CCOc1ccccc1
• InChI: InChI=1S/C22H28N2O4/c25-19(18-15-21(18)7-4-8-21)23-11-9-22(10-12-23)16-24(20(26)28-22)13-14-27-17-5-2-1-3-6-17/h1-3,5-6,18H,4,7-16H2
• InChIKey: LQOONWLWHGVMTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-phenoxyethyl)-8-{spiro[2.3]hexane-1-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(2-phenoxyethyl)-8-{spiro[2.3]hexane-1-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(2-phenoxyethyl)-8-(spiro[2.3]hex-1-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0340526
• LogD (pH = 7.4): 2.034054
• Log P: 2.034054
• 摩尔折射率: 103.2997 cm^3
• 极化性: 40.68553 Å^3
• 极化表面积: 59.08 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: 3.2
• LOG S: -4.74
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5