methyl N-{2-[1-(carbamoylmethyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1'-yl]-2-oxoethyl}carbamate

• ChemBase编号: 421087
• 分子式: C17H20N4O5
• 平均质量: 360.3645
• 单一同位素质量: 360.14336976
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(C(=O)CNC(=O)OC)CC2
• Canonical SMILES: COC(=O)NCC(=O)N1CCC2(C1)c1ccccc1N(C2=O)CC(=O)N
• InChI: InChI=1S/C17H20N4O5/c1-26-16(25)19-8-14(23)20-7-6-17(10-20)11-4-2-3-5-12(11)21(15(17)24)9-13(18)22/h2-5H,6-10H2,1H3,(H2,18,22)(H,19,25)
• InChIKey: FQRHNOOGCWXLKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{2-[1-(carbamoylmethyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1'-yl]-2-oxoethyl}carbamate
• IUPAC传统名: methyl N-{2-[1-(carbamoylmethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]-2-oxoethyl}carbamate
• 别名: methyl {2-[1-(2-amino-2-oxoethyl)-2-oxo-1,2-dihydro-1'H-spiro[indole-3,3'-pyrrolidin]-1'-yl]-2-oxoethyl}carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.23468
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5984977
• LogD (pH = 7.4): -1.5984983
• Log P: -1.5984977
• 摩尔折射率: 90.1513 cm^3
• 极化性: 34.772396 Å^3
• 极化表面积: 122.04 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: 5
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.83
• 极化表面积: 122.04 Å^2
• 可自由旋转的化学键: 5