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

• ChemBase编号: 516776
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C[C@H]([C@@H](C1)c1ccncc1)C(=O)O)C(=O)CN1CCCCCC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1)CN1CCCCCC1
• InChI: InChI=1S/C18H25N3O3/c22-17(13-20-9-3-1-2-4-10-20)21-11-15(16(12-21)18(23)24)14-5-7-19-8-6-14/h5-8,15-16H,1-4,9-13H2,(H,23,24)/t15-,16+/m0/s1
• InChIKey: FGIWADSRKRGXAE-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(azepan-1-yl)acetyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(azepan-1-yl)acetyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(azepan-1-ylacetyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7506616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1647332
• LogD (pH = 7.4): -2.0898247
• Log P: -2.0690646
• 摩尔折射率: 90.4679 cm^3
• 极化性: 35.17241 Å^3
• 极化表面积: 73.74 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: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -1.63
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4