3-[2-(dimethylamino)ethyl]-1-(3-methylbutyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 441864
• 分子式: C20H33N5O2S
• 平均质量: 407.57332
• 单一同位素质量: 407.23549632
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nccs1)CC2)CCC(C)C)CCN(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nccs1)CCN(C)C)C
• InChI: InChI=1S/C20H33N5O2S/c1-16(2)5-9-25-19(27)24(13-12-22(3)4)18(26)20(25)6-10-23(11-7-20)15-17-21-8-14-28-17/h8,14,16H,5-7,9-13,15H2,1-4H3
• InChIKey: AHARXWLOGOSDQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-1-(3-methylbutyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-1-(3-methylbutyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-1-(3-methylbutyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.2304893
• LogD (pH = 7.4): -0.0102581065
• Log P: 1.3380799
• 摩尔折射率: 111.9197 cm^3
• 极化性: 43.44368 Å^3
• 极化表面积: 59.99 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: 5
• 质子供体: 0
• Log P: 1.76
• LOG S: -1.67
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 6