1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 345573
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: N1(C[C@@H]([C@H](C1)N)c1cc(OC)ccc1)C(=O)CCCn1ncnc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)CCCn1ncnc1
• InChI: InChI=1S/C17H23N5O2/c1-24-14-5-2-4-13(8-14)15-9-21(10-16(15)18)17(23)6-3-7-22-12-19-11-20-22/h2,4-5,8,11-12,15-16H,3,6-7,9-10,18H2,1H3/t15-,16+/m1/s1
• InChIKey: QSQGOEFYYVYDJO-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: (3R*,4S*)-4-(3-methoxyphenyl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.930993
• LogD (pH = 7.4): -1.5950915
• Log P: -0.034672678
• 摩尔折射率: 102.7811 cm^3
• 极化性: 35.112682 Å^3
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.01
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 6