3-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 664613
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)N1C[C@@H]([C@H](C1)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)c1nc2ccccc2n(c1=O)C
• InChI: InChI=1S/C21H22N4O3/c1-24-18-9-4-3-8-17(18)23-19(20(24)26)21(27)25-11-15(16(22)12-25)13-6-5-7-14(10-13)28-2/h3-10,15-16H,11-12,22H2,1-2H3/t15-,16+/m1/s1
• InChIKey: VPHWRIOOOQWURD-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1-methylquinoxalin-2-one
• 别名: 3-{[(3R*,4S*)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]carbonyl}-1-methylquinoxalin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5962683
• LogD (pH = 7.4): -0.26034194
• Log P: 1.2996993
• 摩尔折射率: 106.972 cm^3
• 极化性: 40.354748 Å^3
• 极化表面积: 88.23 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: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.45
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 3