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

• ChemBase编号: 839063
• 分子式: C19H27FN4O
• 平均质量: 346.4422832
• 单一同位素质量: 346.21688972
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)C(C)C)C(=O)CCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCC(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C19H27FN4O/c1-12(2)14-10-24(11-17(14)23(3)4)19(25)8-7-18-21-15-6-5-13(20)9-16(15)22-18/h5-6,9,12,14,17H,7-8,10-11H2,1-4H3,(H,21,22)/t14-,17+/m0/s1
• InChIKey: YQRKLIDLLQCBJK-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one
• 别名: (3S*,4R*)-1-[3-(5-fluoro-1H-benzimidazol-2-yl)propanoyl]-4-isopropyl-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 11.901517
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3026943
• LogD (pH = 7.4): 0.49058565
• Log P: 2.1683006
• 摩尔折射率: 96.2862 cm^3
• 极化性: 38.395535 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.54
• LOG S: -3.9
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5