(2S,4S,5R)-4-(azepane-1-carbonyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 750333
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: N1([C@@](C[C@H](C(=O)N2CCCCCC2)[C@@H]1c1ccc(cc1)OC)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)N1CCCCCC1)C(=O)O
• InChI: InChI=1S/C22H32N2O4/c1-4-22(21(26)27)15-18(20(25)24-13-7-5-6-8-14-24)19(23(22)2)16-9-11-17(28-3)12-10-16/h9-12,18-19H,4-8,13-15H2,1-3H3,(H,26,27)/t18-,19-,22-/m0/s1
• InChIKey: BGPYIEZFSZXZCM-IPJJNNNSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-4-(azepane-1-carbonyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-4-(azepane-1-carbonyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-4-(azepan-1-ylcarbonyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5257698
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4511092
• LogD (pH = 7.4): 0.45034173
• Log P: 0.45111325
• 摩尔折射率: 107.7868 cm^3
• 极化性: 42.260082 Å^3
• 极化表面积: 70.08 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: 3.55
• LOG S: -7.13
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5