1'-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 672763
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)[C@H](Cc1nc[nH]c1)N)CC2
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)N1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C19H23N5O2/c1-23-16-5-3-2-4-14(16)19(18(23)26)6-8-24(9-7-19)17(25)15(20)10-13-11-21-12-22-13/h2-5,11-12,15H,6-10,20H2,1H3,(H,21,22)/t15-/m0/s1
• InChIKey: JDVREVXQPPRGJH-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]-1-methylspiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]-1-methylspiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.09211
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9679499
• LogD (pH = 7.4): -0.8603208
• Log P: -0.28257096
• 摩尔折射率: 97.422 cm^3
• 极化性: 37.629803 Å^3
• 极化表面积: 95.32 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: 4
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.28
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 3