8-[(2-aminopyridin-3-yl)methyl]-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 465814
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C1(=O)N(CC(c2ccccc2)C)CC2(O1)CCN(Cc1c(nccc1)N)CC2
• Canonical SMILES: CC(c1ccccc1)CN1CC2(OC1=O)CCN(CC2)Cc1cccnc1N
• InChI: InChI=1S/C22H28N4O2/c1-17(18-6-3-2-4-7-18)14-26-16-22(28-21(26)27)9-12-25(13-10-22)15-19-8-5-11-24-20(19)23/h2-8,11,17H,9-10,12-16H2,1H3,(H2,23,24)
• InChIKey: ULVQAHOXNZDQPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-aminopyridin-3-yl)methyl]-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(2-aminopyridin-3-yl)methyl]-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2-aminopyridin-3-yl)methyl]-3-(2-phenylpropyl)-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: 1
• LogD (pH = 5.5): 0.090928845
• LogD (pH = 7.4): 1.8762971
• Log P: 2.4658442
• 摩尔折射率: 110.5634 cm^3
• 极化性: 42.386765 Å^3
• 极化表面积: 71.69 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: 1
• Log P: 2.93
• LOG S: -3.47
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 5