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

• ChemBase编号: 365517
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCc1ccccc1)CC(C)C)CCCc1cnccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)CCc1ccccc1)CCCc1cccnc1)C
• InChI: InChI=1S/C27H36N4O2/c1-22(2)21-31-26(33)30(16-7-11-24-10-6-15-28-20-24)25(32)27(31)13-18-29(19-14-27)17-12-23-8-4-3-5-9-23/h3-6,8-10,15,20,22H,7,11-14,16-19,21H2,1-2H3
• InChIKey: ZNJIVXWGYSVQNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-8-(2-phenylethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methylpropyl)-8-(2-phenylethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-8-(2-phenylethyl)-3-[3-(3-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): 0.40356058
• LogD (pH = 7.4): 2.0320432
• Log P: 3.749553
• 摩尔折射率: 131.2539 cm^3
• 极化性: 50.900665 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.8
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8