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

• ChemBase编号: 546991
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)Cc1ccccc1)C
• Canonical SMILES: O=C1N(C)C(=O)C2(N1Cc1ccccc1)CCN(CC2)C1CSCC1
• InChI: InChI=1S/C19H25N3O2S/c1-20-17(23)19(8-10-21(11-9-19)16-7-12-25-14-16)22(18(20)24)13-15-5-3-2-4-6-15/h2-6,16H,7-14H2,1H3
• InChIKey: BSTBKNXYBDTUGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-methyl-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-3-methyl-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-3-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): -1.6237708
• LogD (pH = 7.4): -0.0672545
• Log P: 1.6133511
• 摩尔折射率: 100.6847 cm^3
• 极化性: 39.086636 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.91
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3