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

• ChemBase编号: 645584
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccncc1)CCC(C)C)CCN(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccncc1)CCN(C)C)C
• InChI: InChI=1S/C22H35N5O2/c1-18(2)7-12-27-21(29)26(16-15-24(3)4)20(28)22(27)8-13-25(14-9-22)17-19-5-10-23-11-6-19/h5-6,10-11,18H,7-9,12-17H2,1-4H3
• InChIKey: KSQFUBDSCQQFOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-1-(3-methylbutyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-1-(3-methylbutyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-1-(3-methylbutyl)-8-(4-pyridinylmethyl)-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): -4.2135787
• LogD (pH = 7.4): -0.69138587
• Log P: 1.3884482
• 摩尔折射率: 115.2274 cm^3
• 极化性: 44.74553 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: 1.92
• LOG S: -1.51
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 6