7-methyl-2-{2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 760689
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)COCc2nc3c([nH]2)cc(cc3)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)COCC(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C20H26N4O3/c1-14-4-5-15-16(10-14)22-17(21-15)11-27-12-18(25)24-9-7-20(13-24)6-3-8-23(2)19(20)26/h4-5,10H,3,6-9,11-13H2,1-2H3,(H,21,22)
• InChIKey: IZVCLWJPUXKFGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-{2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-{2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-{[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 11.399739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6813139
• LogD (pH = 7.4): 0.79052764
• Log P: 0.79217046
• 摩尔折射率: 101.2169 cm^3
• 极化性: 40.155907 Å^3
• 极化表面积: 78.53 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: 1
• Log P: 1.97
• LOG S: -3.58
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4