1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-8-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 550104
• 分子式: C28H37N5O2
• 平均质量: 475.62568
• 单一同位素质量: 475.29472545
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(N2CCCC2)cc1)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)N1CCCC1)Cc1ccccn1)C
• InChI: InChI=1S/C28H37N5O2/c1-22(2)19-33-27(35)32(21-24-7-3-4-14-29-24)26(34)28(33)12-17-30(18-13-28)20-23-8-10-25(11-9-23)31-15-5-6-16-31/h3-4,7-11,14,22H,5-6,12-13,15-21H2,1-2H3
• InChIKey: ZKBGELJIIBKPBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-8-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-8-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-3-(2-pyridinylmethyl)-8-[4-(1-pyrrolidinyl)benzyl]-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): 0.19126514
• LogD (pH = 7.4): 1.9062009
• Log P: 3.3229752
• 摩尔折射率: 138.5903 cm^3
• 极化性: 53.222076 Å^3
• 极化表面积: 59.99 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: 3.35
• LOG S: -5.2
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 6