1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 365461
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: N1(C(=O)CN2CCN(c3ncccn3)CC2)C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)N)c1ccccc1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H26N6O/c21-18-14-26(13-17(18)16-5-2-1-3-6-16)19(27)15-24-9-11-25(12-10-24)20-22-7-4-8-23-20/h1-8,17-18H,9-15,21H2/t17-,18+/m1/s1
• InChIKey: FXRAYNOGHDLQSL-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: (3R*,4S*)-4-phenyl-1-[(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9999442
• LogD (pH = 7.4): -1.0337027
• Log P: 0.56642336
• 摩尔折射率: 105.875 cm^3
• 极化性: 40.491158 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.55
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4