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

• ChemBase编号: 788755
• 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)Cc1ncccc1)CC)CCN(C)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccccn1)CCN(C)C
• InChI: InChI=1S/C19H29N5O2/c1-4-24-18(26)23(14-13-21(2)3)17(25)19(24)8-11-22(12-9-19)15-16-7-5-6-10-20-16/h5-7,10H,4,8-9,11-15H2,1-3H3
• InChIKey: LGFCHBOUPYAIQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-1-ethyl-8-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-1-ethyl-8-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-1-ethyl-8-(2-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): -4.6009035
• LogD (pH = 7.4): -1.2468375
• Log P: 0.21581
• 摩尔折射率: 101.0316 cm^3
• 极化性: 39.22581 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: -0.55
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 4