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

• ChemBase编号: 410561
• 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)CCc1ccccc1)C)CCCc1ccncc1
• Canonical SMILES: O=C1N(CCCc2ccncc2)C(=O)C2(N1C)CCN(CC2)CCc1ccccc1
• InChI: InChI=1S/C24H30N4O2/c1-26-23(30)28(16-5-8-21-9-14-25-15-10-21)22(29)24(26)12-18-27(19-13-24)17-11-20-6-3-2-4-7-20/h2-4,6-7,9-10,14-15H,5,8,11-13,16-19H2,1H3
• InChIKey: VZOGVTAJUXWNHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-(2-phenylethyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-8-(2-phenylethyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-8-(2-phenylethyl)-3-[3-(4-pyridinyl)propyl]-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): -0.88394666
• LogD (pH = 7.4): 0.7439837
• Log P: 2.5052497
• 摩尔折射率: 117.5097 cm^3
• 极化性: 45.372143 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: 1.95
• LOG S: -4.32
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7