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

• ChemBase编号: 369820
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cnccc1)CC)CCN(C)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccnc1)CCN(C)C
• InChI: InChI=1S/C19H29N5O2/c1-4-24-18(26)23(13-12-21(2)3)17(25)19(24)7-10-22(11-8-19)15-16-6-5-9-20-14-16/h5-6,9,14H,4,7-8,10-13,15H2,1-3H3
• InChIKey: HGYVYZHZHVKMLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-1-ethyl-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-1-ethyl-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-1-ethyl-8-(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): -5.386777
• LogD (pH = 7.4): -1.8650498
• Log P: 0.13433811
• 摩尔折射率: 101.5538 cm^3
• 极化性: 39.224976 Å^3
• 极化表面积: 59.99 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: 0.46
• LOG S: -0.31
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 4