9-ethyl-1-methyl-4-(quinolin-8-ylmethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 731942
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: C12(N(CCN(Cc3c4ncccc4ccc3)C1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)Cc1cccc2c1nccc2
• InChI: InChI=1S/C22H30N4O/c1-3-26-13-11-22(10-9-20(26)27)17-25(15-14-24(22)2)16-19-7-4-6-18-8-5-12-23-21(18)19/h4-8,12H,3,9-11,13-17H2,1-2H3
• InChIKey: LMNGBDHHSODTGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-1-methyl-4-(quinolin-8-ylmethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-1-methyl-4-(quinolin-8-ylmethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-1-methyl-4-(quinolin-8-ylmethyl)-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): -1.4658434
• LogD (pH = 7.4): 0.07903433
• Log P: 1.7922621
• 摩尔折射率: 108.9315 cm^3
• 极化性: 43.727703 Å^3
• 极化表面积: 39.68 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: 1.68
• LOG S: -3.31
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3