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

• ChemBase编号: 828921
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(n(c2c(n1)cccc2)CCC(C)C)CN1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: CC(CCn1c(CN2CCC3(C2)CCCN(C3=O)C)nc2c1cccc2)C
• InChI: InChI=1S/C22H32N4O/c1-17(2)9-13-26-19-8-5-4-7-18(19)23-20(26)15-25-14-11-22(16-25)10-6-12-24(3)21(22)27/h4-5,7-8,17H,6,9-16H2,1-3H3
• InChIKey: WKJMIMNJRAEGBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.24946903
• LogD (pH = 7.4): 2.0098014
• Log P: 3.0605705
• 摩尔折射率: 108.77 cm^3
• 极化性: 43.487717 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.09
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4