2-[2-(dimethylamino)ethyl]-9-(2-ethylpyridine-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 767181
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(ncc1)CC)CC2)CCN(C)C
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C21H32N4O2/c1-4-18-15-17(6-10-22-18)20(27)24-11-8-21(9-12-24)7-5-19(26)25(16-21)14-13-23(2)3/h6,10,15H,4-5,7-9,11-14,16H2,1-3H3
• InChIKey: RQETZMIBKZRKFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-(2-ethylpyridine-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-(2-ethylpyridine-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-(2-ethylisonicotinoyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0761418
• LogD (pH = 7.4): -0.3108326
• Log P: 0.7886597
• 摩尔折射率: 107.1725 cm^3
• 极化性: 41.08849 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.36
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5