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

• ChemBase编号: 852701
• 分子式: C21H30N4O2S
• 平均质量: 402.5535
• 单一同位素质量: 402.20894722
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)C1CSCC1)Cc1ccccn1)C
• InChI: InChI=1S/C21H30N4O2S/c1-16(2)13-25-20(27)24(14-17-5-3-4-9-22-17)19(26)21(25)7-10-23(11-8-21)18-6-12-28-15-18/h3-5,9,16,18H,6-8,10-15H2,1-2H3
• InChIKey: RBCWGAFAHOCPDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-3-(2-pyridinylmethyl)-8-(tetrahydro-3-thienyl)-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): -1.5252984
• LogD (pH = 7.4): 0.056246933
• Log P: 1.7214538
• 摩尔折射率: 111.7498 cm^3
• 极化性: 43.7156 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.09
• LOG S: -3.42
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4