8-[(3-phenylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 459952
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: C1(=O)OC2(CCN(Cc3cc(c4ccccc4)ccc3)CCC2)CN1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)Cc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C21H24N2O2/c24-20-22-16-21(25-20)10-5-12-23(13-11-21)15-17-6-4-9-19(14-17)18-7-2-1-3-8-18/h1-4,6-9,14H,5,10-13,15-16H2,(H,22,24)
• InChIKey: MJZAABGMIRGEIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-phenylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[(3-phenylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-(3-biphenylylmethyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 13.427615
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.11792626
• LogD (pH = 7.4): 1.4646863
• Log P: 3.48079
• 摩尔折射率: 98.7513 cm^3
• 极化性: 39.853867 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.91
• LOG S: -3.98
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3