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

• ChemBase编号: 577679
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CC)C)CC(C)C)Cc1ncccc1
• Canonical SMILES: CCC(N1CCC2(CC1)N(CC(C)C)C(=O)N(C2=O)Cc1ccccn1)C
• InChI: InChI=1S/C21H32N4O2/c1-5-17(4)23-12-9-21(10-13-23)19(26)24(15-18-8-6-7-11-22-18)20(27)25(21)14-16(2)3/h6-8,11,16-17H,5,9-10,12-15H2,1-4H3
• InChIKey: COPWDJNTZCINSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(butan-2-yl)-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-8-(sec-butyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-sec-butyl-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): -1.0063566
• LogD (pH = 7.4): 0.33924457
• Log P: 2.3805661
• 摩尔折射率: 105.6995 cm^3
• 极化性: 41.378036 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: 2.13
• LOG S: -2.72
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4