2-[(5-methylpyrazin-2-yl)methyl]-8-(thiophen-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 435114
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1sccc1)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)Cc1cccs1
• InChI: InChI=1S/C20H26N4OS/c1-16-10-22-17(11-21-16)12-24-15-20(7-5-19(24)25)6-3-8-23(14-20)13-18-4-2-9-26-18/h2,4,9-11H,3,5-8,12-15H2,1H3
• InChIKey: MLZBLYJWLADXQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(thiophen-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(thiophen-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(2-thienylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7547084
• LogD (pH = 7.4): -0.10177462
• Log P: 1.369945
• 摩尔折射率: 102.8668 cm^3
• 极化性: 40.07909 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.07
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4