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

• ChemBase编号: 568785
• 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)Cc1ncccc1)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccccn1)CCCc1cccnc1
• InChI: InChI=1S/C23H29N5O2/c1-2-28-22(30)27(14-6-8-19-7-5-12-24-17-19)21(29)23(28)10-15-26(16-11-23)18-20-9-3-4-13-25-20/h3-5,7,9,12-13,17H,2,6,8,10-11,14-16,18H2,1H3
• InChIKey: MLXFNMTWPAGEGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-(pyridin-2-ylmethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-(pyridin-2-ylmethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-(2-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): -0.5781683
• LogD (pH = 7.4): 1.1198047
• Log P: 1.437196
• 摩尔折射率: 114.8242 cm^3
• 极化性: 44.548866 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: -3.21
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6