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

• ChemBase编号: 597712
• 分子式: C21H27N5O2S
• 平均质量: 413.53638
• 单一同位素质量: 413.18854613
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nccs1)CC2)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1nccs1)Cc1ccccn1)C
• InChI: InChI=1S/C21H27N5O2S/c1-16(2)13-26-20(28)25(14-17-5-3-4-8-22-17)19(27)21(26)6-10-24(11-7-21)15-18-23-9-12-29-18/h3-5,8-9,12,16H,6-7,10-11,13-15H2,1-2H3
• InChIKey: JHTHVJJDGJTBGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-3-(2-pyridinylmethyl)-8-(1,3-thiazol-2-ylmethyl)-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): -0.1507558
• LogD (pH = 7.4): 1.3391228
• Log P: 1.541093
• 摩尔折射率: 111.1561 cm^3
• 极化性: 43.248447 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: 0.9
• LOG S: -2.93
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5