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

• ChemBase编号: 447598
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cnccc1)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccnc1)CCCc1cccnc1
• InChI: InChI=1S/C23H29N5O2/c1-2-28-22(30)27(13-5-8-19-6-3-11-24-16-19)21(29)23(28)9-14-26(15-10-23)18-20-7-4-12-25-17-20/h3-4,6-7,11-12,16-17H,2,5,8-10,13-15,18H2,1H3
• InChIKey: PYIYPDUUKBADCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[3-(pyridin-3-yl)propyl]-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-[3-(pyridin-3-yl)propyl]-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-(3-pyridinylmethyl)-3-[3-(3-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): -1.3640418
• LogD (pH = 7.4): 0.50159234
• Log P: 1.3557241
• 摩尔折射率: 115.3464 cm^3
• 极化性: 44.54803 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: 0.84
• LOG S: -3.07
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6