3-(1H-1,3-benzodiazol-1-yl)-1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}propan-1-one

• ChemBase编号: 832951
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: C12(c3c(CC1O)cccc3)CCN(C(=O)CCn1cnc3c1cccc3)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)C(O)Cc1c2cccc1)CCn1cnc2c1cccc2
• InChI: InChI=1S/C23H25N3O2/c27-21-15-17-5-1-2-6-18(17)23(21)10-13-25(14-11-23)22(28)9-12-26-16-24-19-7-3-4-8-20(19)26/h1-8,16,21,27H,9-15H2
• InChIKey: LLGRMPIHYDFAOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-1-yl)-1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}propan-1-one
• IUPAC传统名: 3-(1,3-benzodiazol-1-yl)-1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}propan-1-one
• 别名: 1'-[3-(1H-benzimidazol-1-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 14.484297
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9245759
• LogD (pH = 7.4): 2.222395
• Log P: 2.2287064
• 摩尔折射率: 108.28 cm^3
• 极化性: 42.955616 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.64
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3