1-(2-phenylethyl)-8-propyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 491176
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCC)CCc1ccccc1)Cc1cnccc1
• Canonical SMILES: CCCN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C24H30N4O2/c1-2-14-26-16-11-24(12-17-26)22(29)27(19-21-9-6-13-25-18-21)23(30)28(24)15-10-20-7-4-3-5-8-20/h3-9,13,18H,2,10-12,14-17,19H2,1H3
• InChIKey: QIFSIFLPUMASJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-8-propyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-phenylethyl)-8-propyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-phenylethyl)-8-propyl-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.71097404
• LogD (pH = 7.4): 0.84683686
• Log P: 2.6513503
• 摩尔折射率: 117.4263 cm^3
• 极化性: 45.446774 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.52
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5