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

• ChemBase编号: 709526
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ncccc1)CCC(C)C)Cc1cnccc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccccn1)Cc1cccnc1)C
• InChI: InChI=1S/C24H31N5O2/c1-19(2)8-13-29-23(31)28(17-20-6-5-11-25-16-20)22(30)24(29)9-14-27(15-10-24)18-21-7-3-4-12-26-21/h3-7,11-12,16,19H,8-10,13-15,17-18H2,1-2H3
• InChIKey: AJGOPPASHZOXEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylbutyl)-8-(pyridin-2-ylmethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methylbutyl)-8-(pyridin-2-ylmethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methylbutyl)-8-(2-pyridinylmethyl)-3-(3-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): -0.036564745
• LogD (pH = 7.4): 1.6410149
• Log P: 1.9580764
• 摩尔折射率: 119.1418 cm^3
• 极化性: 46.38751 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.35
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6