methyl 3-{8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}propanoate

• ChemBase编号: 580463
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)CCC2(C1)CN(CCC(=O)OC)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: COC(=O)CCN1CCCC2(C1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C19H28N4O3/c1-15-10-21-16(11-20-15)12-23-14-19(7-4-17(23)24)6-3-8-22(13-19)9-5-18(25)26-2/h10-11H,3-9,12-14H2,1-2H3
• InChIKey: HCHHOQTXPADPAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}propanoate
• IUPAC传统名: methyl 3-{8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}propanoate
• 别名: methyl 3-{8-[(5-methyl-2-pyrazinyl)methyl]-9-oxo-2,8-diazaspiro[5.5]undec-2-yl}propanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.431208
• LogD (pH = 7.4): -1.7255622
• Log P: -0.4065193
• 摩尔折射率: 96.9174 cm^3
• 极化性: 38.145638 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.53
• LOG S: -2.28
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6