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

• ChemBase编号: 445480
• 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)Cc1cnccc1)CCc1ccccc1)C(C)C
• Canonical SMILES: CC(N1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccnc1)CCc1ccccc1)C
• InChI: InChI=1S/C24H30N4O2/c1-19(2)28-22(29)24(27(23(28)30)14-10-20-7-4-3-5-8-20)11-15-26(16-12-24)18-21-9-6-13-25-17-21/h3-9,13,17,19H,10-12,14-16,18H2,1-2H3
• InChIKey: MMZYOWFBNWIHJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-3-(propan-2-yl)-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-1-(2-phenylethyl)-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-1-(2-phenylethyl)-8-(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): -0.08190744
• LogD (pH = 7.4): 1.6926026
• Log P: 2.545403
• 摩尔折射率: 117.3211 cm^3
• 极化性: 45.44691 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: -3.69
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5