2-[3-({7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}methyl)-1H-indol-1-yl]acetic acid

• ChemBase编号: 325112
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1(cc(c2c1cccc2)CN1CC2(C(=O)N(CCC2)C)CC1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cc(c2c1cccc2)CN1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C20H25N3O3/c1-21-9-4-7-20(19(21)26)8-10-22(14-20)11-15-12-23(13-18(24)25)17-6-3-2-5-16(15)17/h2-3,5-6,12H,4,7-11,13-14H2,1H3,(H,24,25)
• InChIKey: AEHXFVDBSZLIPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}methyl)-1H-indol-1-yl]acetic acid
• IUPAC传统名: [3-({7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}methyl)indol-1-yl]acetic acid
• 别名: {3-[(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)methyl]-1H-indol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.9902124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0746926
• LogD (pH = 7.4): -1.0644866
• Log P: -1.0643288
• 摩尔折射率: 99.2814 cm^3
• 极化性: 39.409637 Å^3
• 极化表面积: 65.78 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: 1.58
• LOG S: -3.14
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 4