(3S,4R)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 598813
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C[C@H]([C@@H](C1)c1ccncc1)C(=O)O)C(=O)CN1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C18H26N4O3/c1-20-7-2-8-21(10-9-20)13-17(23)22-11-15(16(12-22)18(24)25)14-3-5-19-6-4-14/h3-6,15-16H,2,7-13H2,1H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: PNUAUWTUPQHECU-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(4-methyl-1,4-diazepan-1-yl)acetyl]-4-(4-pyridinyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5648842
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5868435
• LogD (pH = 7.4): -3.4653971
• Log P: -3.4568338
• 摩尔折射率: 94.6404 cm^3
• 极化性: 36.701504 Å^3
• 极化表面积: 76.98 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: 6
• 质子供体: 1
• Log P: 0.01
• LOG S: -1.75
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 4