1-methyl-3-(2-methylpropyl)-8-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 315025
• 分子式: C22H34N4O2S
• 平均质量: 418.59596
• 单一同位素质量: 418.24024735
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1scc(c1)CN1CCCC1)CC2)C)CC(C)C
• Canonical SMILES: CC(CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1scc(c1)CN1CCCC1)C)C
• InChI: InChI=1S/C22H34N4O2S/c1-17(2)13-26-20(27)22(23(3)21(26)28)6-10-25(11-7-22)15-19-12-18(16-29-19)14-24-8-4-5-9-24/h12,16-17H,4-11,13-15H2,1-3H3
• InChIKey: GPZOJOZXQFJCOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-8-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-3-(2-methylpropyl)-8-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-1-methyl-8-{[4-(1-pyrrolidinylmethyl)-2-thienyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3059912
• LogD (pH = 7.4): 0.0651202
• Log P: 2.4809368
• 摩尔折射率: 117.6608 cm^3
• 极化性: 45.41438 Å^3
• 极化表面积: 47.1 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: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -2.56
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 5