8-(1-benzothiophen-2-ylmethyl)-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 424128
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1sc3c(c1)cccc3)CC2)CC(C)C)C
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2c(s1)cccc2)C)C
• InChI: InChI=1S/C21H27N3O2S/c1-15(2)13-24-20(26)22(3)19(25)21(24)8-10-23(11-9-21)14-17-12-16-6-4-5-7-18(16)27-17/h4-7,12,15H,8-11,13-14H2,1-3H3
• InChIKey: GNZMKDNXBICLKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-benzothiophen-2-ylmethyl)-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1-benzothiophen-2-ylmethyl)-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1-benzothien-2-ylmethyl)-1-isobutyl-3-methyl-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): -0.015130672
• LogD (pH = 7.4): 1.5330341
• Log P: 3.2293255
• 摩尔折射率: 107.8114 cm^3
• 极化性: 42.9158 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.87
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3