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

• ChemBase编号: 700218
• 分子式: C16H27N3O2S
• 平均质量: 325.46948
• 单一同位素质量: 325.18239812
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSCC1)C)C(C)C
• Canonical SMILES: CC(N1C(=O)N(C2(C1=O)CCN(CC2)C1CCSCC1)C)C
• InChI: InChI=1S/C16H27N3O2S/c1-12(2)19-14(20)16(17(3)15(19)21)6-8-18(9-7-16)13-4-10-22-11-5-13/h12-13H,4-11H2,1-3H3
• InChIKey: HZHBBORPFQYRHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(propan-2-yl)-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-1-methyl-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-1-methyl-8-(tetrahydro-2H-thiopyran-4-yl)-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): -2.536587
• LogD (pH = 7.4): -1.3572463
• Log P: 0.8781282
• 摩尔折射率: 89.9509 cm^3
• 极化性: 35.029068 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: 0.3
• LOG S: -2.71
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 1