(3S,4R)-4-(4-fluorophenyl)-1-[3-(4-methyl-1,4-diazepan-1-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 769847
• 分子式: C20H28FN3O3
• 平均质量: 377.4530232
• 单一同位素质量: 377.21146999
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCN1CCN(CCC1)C)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: CN1CCCN(CC1)CCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C20H28FN3O3/c1-22-8-2-9-23(12-11-22)10-7-19(25)24-13-17(18(14-24)20(26)27)15-3-5-16(21)6-4-15/h3-6,17-18H,2,7-14H2,1H3,(H,26,27)/t17-,18+/m0/s1
• InChIKey: NXHANTXSUMSRDQ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-fluorophenyl)-1-[3-(4-methyl-1,4-diazepan-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(4-fluorophenyl)-1-[3-(4-methyl-1,4-diazepan-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(4-fluorophenyl)-1-[3-(4-methyl-1,4-diazepan-1-yl)propanoyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8353465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1535444
• LogD (pH = 7.4): -1.8596125
• Log P: -1.8627998
• 摩尔折射率: 101.7131 cm^3
• 极化性: 39.11467 Å^3
• 极化表面积: 64.09 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: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.28
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5