9-ethyl-4-(2-ethylpyridine-4-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 668757
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)c2cc(ncc2)CC)CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCN(C2(C1)CCC(=O)N(CC2)CC)C
• InChI: InChI=1S/C20H30N4O2/c1-4-17-14-16(7-10-21-17)19(26)24-13-12-22(3)20(15-24)8-6-18(25)23(5-2)11-9-20/h7,10,14H,4-6,8-9,11-13,15H2,1-3H3
• InChIKey: OLWSMRXKADQKPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-4-(2-ethylpyridine-4-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-4-(2-ethylpyridine-4-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-4-(2-ethylisonicotinoyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4438639
• LogD (pH = 7.4): 0.22115944
• Log P: 0.6054367
• 摩尔折射率: 102.4008 cm^3
• 极化性: 39.248676 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.64
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3