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

• ChemBase编号: 444558
• 分子式: C20H35N3O2S
• 平均质量: 381.5758
• 单一同位素质量: 381.24499838
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CCC(C)C)CC(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)C1CSCC1)CC(C)C)C
• InChI: InChI=1S/C20H35N3O2S/c1-15(2)5-9-23-19(25)22(13-16(3)4)18(24)20(23)7-10-21(11-8-20)17-6-12-26-14-17/h15-17H,5-14H2,1-4H3
• InChIKey: MOVSOQHIVJDWLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylbutyl)-3-(2-methylpropyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methylbutyl)-3-(2-methylpropyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-1-(3-methylbutyl)-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): -0.4855686
• LogD (pH = 7.4): 1.0791118
• Log P: 2.7440994
• 摩尔折射率: 108.2385 cm^3
• 极化性: 42.38574 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.0
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4