3-[1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-amido]pyrrolidine-3-carboxylic acid

• ChemBase编号: 530336
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: c1(nc2c(n1C)ccc(C(=O)NC1(C(=O)O)CCNC1)c2)N1CCOCC1
• Canonical SMILES: OC(=O)C1(CNCC1)NC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C18H23N5O4/c1-22-14-3-2-12(15(24)21-18(16(25)26)4-5-19-11-18)10-13(14)20-17(22)23-6-8-27-9-7-23/h2-3,10,19H,4-9,11H2,1H3,(H,21,24)(H,25,26)
• InChIKey: XPDAMHINUMBKIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-amido]pyrrolidine-3-carboxylic acid
• IUPAC传统名: 3-[1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole-5-amido]pyrrolidine-3-carboxylic acid
• 别名: 3-({[1-methyl-2-(4-morpholinyl)-1H-benzimidazol-5-yl]carbonyl}amino)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.4252503
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.2066042
• LogD (pH = 7.4): -2.0531275
• Log P: -2.0527692
• 摩尔折射率: 98.2321 cm^3
• 极化性: 38.26124 Å^3
• 极化表面积: 108.72 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: 3
• Log P: 0.0
• LOG S: -3.23
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 4