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

• ChemBase编号: 378001
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ncccc1)C)CCCc1ccncc1
• Canonical SMILES: O=C1N(CCCc2ccncc2)C(=O)C2(N1C)CCN(CC2)Cc1ccccn1
• InChI: InChI=1S/C22H27N5O2/c1-25-21(29)27(14-4-5-18-7-12-23-13-8-18)20(28)22(25)9-15-26(16-10-22)17-19-6-2-3-11-24-19/h2-3,6-8,11-13H,4-5,9-10,14-17H2,1H3
• InChIKey: DZSIFPDUYGUVTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-(pyridin-2-ylmethyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-8-(pyridin-2-ylmethyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-8-(2-pyridinylmethyl)-3-[3-(4-pyridinyl)propyl]-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): -1.0020274
• LogD (pH = 7.4): 0.73900455
• Log P: 1.0803881
• 摩尔折射率: 110.0756 cm^3
• 极化性: 42.708397 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.1
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6