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

• ChemBase编号: 334839
• 分子式: C28H32N4O2
• 平均质量: 456.57928
• 单一同位素质量: 456.25252628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(cc1)cccc2)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)cccc2)Cc1ccccn1)C
• InChI: InChI=1S/C28H32N4O2/c1-21(2)18-32-27(34)31(20-25-9-5-6-14-29-25)26(33)28(32)12-15-30(16-13-28)19-22-10-11-23-7-3-4-8-24(23)17-22/h3-11,14,17,21H,12-13,15-16,18-20H2,1-2H3
• InChIKey: NGCBLFAVDOELTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-8-(naphthalen-2-ylmethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methylpropyl)-8-(naphthalen-2-ylmethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-8-(2-naphthylmethyl)-3-(2-pyridinylmethyl)-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): 0.5959917
• LogD (pH = 7.4): 2.2200441
• Log P: 3.7986107
• 摩尔折射率: 133.0709 cm^3
• 极化性: 52.97471 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 3.73
• LOG S: -4.76
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5