1-methyl-3-(propan-2-yl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 339090
• 分子式: C15H25N3O2S
• 平均质量: 311.4429
• 单一同位素质量: 311.16674806
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)C)C(C)C
• Canonical SMILES: CC(N1C(=O)N(C2(C1=O)CCN(CC2)C1CSCC1)C)C
• InChI: InChI=1S/C15H25N3O2S/c1-11(2)18-13(19)15(16(3)14(18)20)5-7-17(8-6-15)12-4-9-21-10-12/h11-12H,4-10H2,1-3H3
• InChIKey: SQHDFJZZMOXQJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(propan-2-yl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-1-methyl-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-1-methyl-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: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5946498
• LogD (pH = 7.4): -1.061444
• Log P: 0.66226095
• 摩尔折射率: 85.2395 cm^3
• 极化性: 33.192417 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.2
• LOG S: -2.36
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 1