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

• ChemBase编号: 817606
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)c2ncccc2)CC2(N(CC1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1ccccn1
• InChI: InChI=1S/C19H28N4O3/c1-21-11-12-23(18(25)16-5-3-4-9-20-16)15-19(21)7-6-17(24)22(10-8-19)13-14-26-2/h3-5,9H,6-8,10-15H2,1-2H3
• InChIKey: UOIJDZNMEIRVCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methoxyethyl)-1-methyl-4-(pyridine-2-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(2-methoxyethyl)-1-methyl-4-(pyridine-2-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-methoxyethyl)-1-methyl-4-(pyridin-2-ylcarbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2090046
• LogD (pH = 7.4): -0.5831186
• Log P: -0.24440244
• 摩尔折射率: 99.1053 cm^3
• 极化性: 38.20045 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.17
• LOG S: -2.99
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4