N-{3-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl}-4-fluorobenzamide

• ChemBase编号: 525977
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: N1(C[C@@H]([C@H](C1)N)c1ccccc1)C(=O)CCNC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCC(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C20H22FN3O2/c21-16-8-6-15(7-9-16)20(26)23-11-10-19(25)24-12-17(18(22)13-24)14-4-2-1-3-5-14/h1-9,17-18H,10-13,22H2,(H,23,26)/t17-,18+/m1/s1
• InChIKey: IXKYLARZLPPNGF-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl}-4-fluorobenzamide
• IUPAC传统名: N-{3-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl}-4-fluorobenzamide
• 别名: N-{3-[(3R*,4S*)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl}-4-fluorobenzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.760626
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.591814
• LogD (pH = 7.4): -0.27077034
• Log P: 1.3100153
• 摩尔折射率: 97.6769 cm^3
• 极化性: 37.313675 Å^3
• 极化表面积: 75.43 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: 3
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.86
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5