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

• ChemBase编号: 553725
• 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)Cc1ncccc1)CCC(C)C)CCN(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccccn1)CCN(C)C)C
• InChI: InChI=1S/C22H35N5O2/c1-18(2)8-12-27-21(29)26(16-15-24(3)4)20(28)22(27)9-13-25(14-10-22)17-19-7-5-6-11-23-19/h5-7,11,18H,8-10,12-17H2,1-4H3
• InChIKey: WUHXGFCTJCVCAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-1-(3-methylbutyl)-8-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-1-(3-methylbutyl)-8-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-1-(3-methylbutyl)-8-(2-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): -3.3467932
• LogD (pH = 7.4): 0.0072727026
• Log P: 1.4699202
• 摩尔折射率: 114.7052 cm^3
• 极化性: 44.746624 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: -1.76
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 6