2-(3-methoxypropyl)-9-(5-methylpyrazine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 785569
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C(=O)(c1ncc(nc1)C)N1CCC2(CN(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CCN(CC2)C(=O)c2cnc(cn2)C)CCC1=O
• InChI: InChI=1S/C19H28N4O3/c1-15-12-21-16(13-20-15)18(25)22-9-6-19(7-10-22)5-4-17(24)23(14-19)8-3-11-26-2/h12-13H,3-11,14H2,1-2H3
• InChIKey: YQYSOTKRDRUQSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-9-(5-methylpyrazine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-9-(5-methylpyrazine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methoxypropyl)-9-[(5-methylpyrazin-2-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7493603
• LogD (pH = 7.4): -0.7493586
• Log P: -0.74935853
• 摩尔折射率: 97.9065 cm^3
• 极化性: 37.5651 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: -0.24
• LOG S: -2.93
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5