4-[(2S)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]pyrrolidine-2-carbonyl]morpholine

• ChemBase编号: 313585
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)[C@H](C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1ccc(cc1)Cn1cnnn1)N1CCOCC1
• InChI: InChI=1S/C18H22N6O3/c25-17(15-5-3-14(4-6-15)12-23-13-19-20-21-23)24-7-1-2-16(24)18(26)22-8-10-27-11-9-22/h3-6,13,16H,1-2,7-12H2/t16-/m0/s1
• InChIKey: AFOBAUQSLUKWEK-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]pyrrolidine-2-carbonyl]morpholine
• IUPAC传统名: 4-[(2S)-1-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]pyrrolidine-2-carbonyl]morpholine
• 别名: 4-{1-[4-(1H-tetrazol-1-ylmethyl)benzoyl]-L-prolyl}morpholine

理论计算性质

JChem

• Acid pKa: 18.973629
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.10717679
• LogD (pH = 7.4): -0.107176624
• Log P: -0.107176624
• 摩尔折射率: 111.08 cm^3
• 极化性: 36.686886 Å^3
• 极化表面积: 93.45 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: 0
• Log P: -0.96
• LOG S: -2.39
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 4