1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one

• ChemBase编号: 357841
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)C(=O)CCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCC(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C17H21FN4O/c18-11-3-4-14-15(7-11)21-16(20-14)5-6-17(23)22-8-12(10-1-2-10)13(19)9-22/h3-4,7,10,12-13H,1-2,5-6,8-9,19H2,(H,20,21)/t12-,13+/m1/s1
• InChIKey: YTQAOUUERQVIPT-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one
• 别名: (3R*,4S*)-4-cyclopropyl-1-[3-(5-fluoro-1H-benzimidazol-2-yl)propanoyl]pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 11.902275
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3272514
• LogD (pH = 7.4): -1.0899415
• Log P: 0.8889464
• 摩尔折射率: 84.4147 cm^3
• 极化性: 33.987434 Å^3
• 极化表面积: 75.01 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: 3
• 质子供体: 2
• Log P: 1.6
• LOG S: -2.87
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4