2-(1,3-benzothiazol-2-yl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 540613
• 分子式: C23H25N3OS
• 平均质量: 391.5291
• 单一同位素质量: 391.17183344
• SMILES: c1(nc2c(s1)cccc2)N1CC2(C(=O)N(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)c1nc2c(s1)cccc2
• InChI: InChI=1S/C23H25N3OS/c1-17-6-4-7-18(14-17)15-25-12-5-10-23(21(25)27)11-13-26(16-23)22-24-19-8-2-3-9-20(19)28-22/h2-4,6-9,14H,5,10-13,15-16H2,1H3
• InChIKey: ODNFDLUHEKJZHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-benzothiazol-2-yl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(1,3-benzothiazol-2-yl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(1,3-benzothiazol-2-yl)-7-(3-methylbenzyl)-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): 5.0951076
• LogD (pH = 7.4): 5.0955634
• Log P: 5.095569
• 摩尔折射率: 113.2973 cm^3
• 极化性: 44.4402 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.13
• LOG S: -5.58
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3