(2S)-N-[2-(pyridin-3-yloxy)phenyl]-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]pyrrolidine-2-carboxamide

• ChemBase编号: 361236
• 分子式: C20H23N7O2
• 平均质量: 393.44232
• 单一同位素质量: 393.19132301
• SMILES: n1nn(cn1)CCCN1[C@H](C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1CCCn1cnnn1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C20H23N7O2/c28-20(18-8-4-11-26(18)12-5-13-27-15-22-24-25-27)23-17-7-1-2-9-19(17)29-16-6-3-10-21-14-16/h1-3,6-7,9-10,14-15,18H,4-5,8,11-13H2,(H,23,28)/t18-/m0/s1
• InChIKey: ULOLFMSLJJCUCF-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[2-(pyridin-3-yloxy)phenyl]-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-[2-(pyridin-3-yloxy)phenyl]-1-[3-(1,2,3,4-tetrazol-1-yl)propyl]pyrrolidine-2-carboxamide
• 别名: N-[2-(pyridin-3-yloxy)phenyl]-1-[3-(1H-tetrazol-1-yl)propyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.798676
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6292907
• LogD (pH = 7.4): 0.9759922
• Log P: 1.2439697
• 摩尔折射率: 122.1512 cm^3
• 极化性: 41.084812 Å^3
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.5
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 8