1-(3-methylbutyl)-8-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 346414
• 分子式: C26H42N4O2S
• 平均质量: 474.70228
• 单一同位素质量: 474.3028476
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1sc(cc1)CN1CCCCC1)CC2)CCC(C)C)C(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(s1)CN1CCCCC1)C(C)C)C
• InChI: InChI=1S/C26H42N4O2S/c1-20(2)10-15-29-25(32)30(21(3)4)24(31)26(29)11-16-28(17-12-26)19-23-9-8-22(33-23)18-27-13-6-5-7-14-27/h8-9,20-21H,5-7,10-19H2,1-4H3
• InChIKey: YVQCCMZRUUKBAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylbutyl)-8-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-1-(3-methylbutyl)-8-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-1-(3-methylbutyl)-8-{[5-(1-piperidinylmethyl)-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): -1.4850556
• LogD (pH = 7.4): 1.8461426
• Log P: 4.1979427
• 摩尔折射率: 135.8913 cm^3
• 极化性: 52.776066 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.32
• LOG S: -4.28
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 6