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

• ChemBase编号: 462336
• 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)Cc1ncccc1
• Canonical SMILES: CCCN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C24H30N4O2/c1-2-15-26-17-12-24(13-18-26)22(29)27(19-21-10-6-7-14-25-21)23(30)28(24)16-11-20-8-4-3-5-9-20/h3-10,14H,2,11-13,15-19H2,1H3
• InChIKey: XHAADQICVWNDFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-8-propyl-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-phenylethyl)-8-propyl-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-phenylethyl)-8-propyl-3-(2-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): -0.57485425
• LogD (pH = 7.4): 0.9290904
• Log P: 2.7328222
• 摩尔折射率: 116.9041 cm^3
• 极化性: 45.447647 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: -3.91
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5