1-(4-{[4-(prop-2-yn-1-yloxy)phenyl]methyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecan-11-yl)propan-1-one

• ChemBase编号: 427634
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: C12(CN(C(=O)CC)CCOC2)OCCN(C1)Cc1ccc(cc1)OCC#C
• Canonical SMILES: C#CCOc1ccc(cc1)CN1CCOC2(C1)COCCN(C2)C(=O)CC
• InChI: InChI=1S/C21H28N2O4/c1-3-11-26-19-7-5-18(6-8-19)14-22-9-13-27-21(15-22)16-23(20(24)4-2)10-12-25-17-21/h1,5-8H,4,9-17H2,2H3
• InChIKey: YMUBQHFJZQBSED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(prop-2-yn-1-yloxy)phenyl]methyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecan-11-yl)propan-1-one
• IUPAC传统名: 1-(4-{[4-(prop-2-yn-1-yloxy)phenyl]methyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecan-11-yl)propan-1-one
• 别名: 11-propionyl-4-[4-(2-propyn-1-yloxy)benzyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.22892818
• LogD (pH = 7.4): 1.3942564
• Log P: 1.477664
• 摩尔折射率: 103.2701 cm^3
• 极化性: 40.1954 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.48
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6