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

• ChemBase编号: 657559
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccncc1)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccncc1)Cc1ccccn1)C
• InChI: InChI=1S/C23H29N5O2/c1-18(2)15-28-22(30)27(17-20-5-3-4-10-25-20)21(29)23(28)8-13-26(14-9-23)16-19-6-11-24-12-7-19/h3-7,10-12,18H,8-9,13-17H2,1-2H3
• InChIKey: JEUBAKCOXDTKMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-3-(2-pyridinylmethyl)-8-(4-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1338451
• LogD (pH = 7.4): 0.65799516
• Log P: 1.5914614
• 摩尔折射率: 114.4638 cm^3
• 极化性: 44.546486 Å^3
• 极化表面积: 69.64 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: 5
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.74
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5