8-(5-methylhex-5-en-2-yl)-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 386530
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CCC(=C)C)C)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)C(CCC(=C)C)C)Cc1ccccn1)C
• InChI: InChI=1S/C24H36N4O2/c1-18(2)9-10-20(5)26-14-11-24(12-15-26)22(29)27(17-21-8-6-7-13-25-21)23(30)28(24)16-19(3)4/h6-8,13,19-20H,1,9-12,14-17H2,2-5H3
• InChIKey: LJVOYJAIDNCNPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-methylhex-5-en-2-yl)-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(5-methylhex-5-en-2-yl)-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1,4-dimethyl-4-penten-1-yl)-1-isobutyl-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): -0.24333967
• LogD (pH = 7.4): 0.85350627
• Log P: 3.2090766
• 摩尔折射率: 119.2276 cm^3
• 极化性: 46.661682 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.8
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7