8-{[3-chloro-4-(prop-2-yn-1-yloxy)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 648562
• 分子式: C18H21ClN2O2
• 平均质量: 332.82454
• 单一同位素质量: 332.1291556
• SMILES: N1C(=O)CC2(C1)CCN(Cc1cc(c(cc1)OCC#C)Cl)CC2
• Canonical SMILES: C#CCOc1ccc(cc1Cl)CN1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C18H21ClN2O2/c1-2-9-23-16-4-3-14(10-15(16)19)12-21-7-5-18(6-8-21)11-17(22)20-13-18/h1,3-4,10H,5-9,11-13H2,(H,20,22)
• InChIKey: QTNABMQGKMBHNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-chloro-4-(prop-2-yn-1-yloxy)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{[3-chloro-4-(prop-2-yn-1-yloxy)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[3-chloro-4-(prop-2-yn-1-yloxy)benzyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 13.640466
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.53096485
• LogD (pH = 7.4): 1.2127062
• Log P: 1.8053976
• 摩尔折射率: 91.1133 cm^3
• 极化性: 35.17111 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.31
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5