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

• ChemBase编号: 484018
• 分子式: C23H29N5O3
• 平均质量: 423.50806
• 单一同位素质量: 423.22703981
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccncc1)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccncc1)Cc1ccccn1
• InChI: InChI=1S/C23H29N5O3/c1-31-16-4-13-28-22(30)27(18-20-5-2-3-10-25-20)21(29)23(28)8-14-26(15-9-23)17-19-6-11-24-12-7-19/h2-3,5-7,10-12H,4,8-9,13-18H2,1H3
• InChIKey: FBCABQBPIBSRPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methoxypropyl)-3-(2-pyridinylmethyl)-8-(4-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3651643
• LogD (pH = 7.4): -0.5733239
• Log P: 0.36014244
• 摩尔折射率: 116.6285 cm^3
• 极化性: 45.249043 Å^3
• 极化表面积: 78.87 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: 6
• 质子供体: 0
• Log P: -0.03
• LOG S: -1.9
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7