1-[(2S,4S)-4-amino-1-methylpyrrolidine-2-carbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 525459
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: C(=O)([C@H]1N(C[C@H](C1)N)C)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)C
• InChI: InChI=1S/C18H25N5O2/c1-22-11-12(19)10-15(22)16(24)23-8-6-18(7-9-23)17(25)20-13-4-2-3-5-14(13)21-18/h2-5,12,15,21H,6-11,19H2,1H3,(H,20,25)/t12-,15-/m0/s1
• InChIKey: XWHFFKHBRQBRIE-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4S)-4-amino-1-methylpyrrolidine-2-carbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[(2S,4S)-4-amino-1-methylpyrrolidine-2-carbonyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(4S)-4-amino-1-methyl-L-prolyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.97384
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.1664305
• LogD (pH = 7.4): -2.8303745
• Log P: -0.87841624
• 摩尔折射率: 98.0085 cm^3
• 极化性: 36.84786 Å^3
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.1
• LOG S: -2.93
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 1