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

• ChemBase编号: 337365
• 分子式: C29H40N4O2
• 平均质量: 476.6535
• 单一同位素质量: 476.31512654
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CCc1ccccc1)C)CC(C)C)CCCc1cnccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)C(CCc1ccccc1)C)CCCc1cccnc1)C
• InChI: InChI=1S/C29H40N4O2/c1-23(2)22-33-28(35)32(18-8-12-26-11-7-17-30-21-26)27(34)29(33)15-19-31(20-16-29)24(3)13-14-25-9-5-4-6-10-25/h4-7,9-11,17,21,23-24H,8,12-16,18-20,22H2,1-3H3
• InChIKey: WOQPVMFVVNPIRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-8-(4-phenylbutan-2-yl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methylpropyl)-8-(4-phenylbutan-2-yl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-8-(1-methyl-3-phenylpropyl)-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): 1.1206045
• LogD (pH = 7.4): 2.4561555
• Log P: 4.610697
• 摩尔折射率: 140.2737 cm^3
• 极化性: 54.58832 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.09
• LOG S: -5.4
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 9