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

• ChemBase编号: 317560
• 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)Cc1ncccc1)CCc1ccccc1)C(C)C
• Canonical SMILES: CC(N1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccccn1)CCc1ccccc1)C
• InChI: InChI=1S/C24H30N4O2/c1-19(2)28-22(29)24(27(23(28)30)15-11-20-8-4-3-5-9-20)12-16-26(17-13-24)18-21-10-6-7-14-25-21/h3-10,14,19H,11-13,15-18H2,1-2H3
• InChIKey: SIRUWEDVVXWPOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-3-(propan-2-yl)-8-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-1-(2-phenylethyl)-8-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-1-(2-phenylethyl)-8-(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): 0.7039661
• LogD (pH = 7.4): 2.3108149
• Log P: 2.626875
• 摩尔折射率: 116.7989 cm^3
• 极化性: 45.447758 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.96
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5