2-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 431000
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C12(C(=O)N(CCC2)CCO)CN(Cc2nc3c([nH]2)c(c(cc3)C)C)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C20H28N4O2/c1-14-4-5-16-18(15(14)2)22-17(21-16)12-23-9-7-20(13-23)6-3-8-24(10-11-25)19(20)26/h4-5,25H,3,6-13H2,1-2H3,(H,21,22)
• InChIKey: XFLMIWYOXZOTPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 12.074245
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0024337
• LogD (pH = 7.4): 0.75172013
• Log P: 1.5627171
• 摩尔折射率: 101.8258 cm^3
• 极化性: 40.322807 Å^3
• 极化表面积: 72.46 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: 2
• Log P: 2.22
• LOG S: -3.69
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4