(3S,4S)-4-cyclopropyl-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 724254
• 分子式: C13H21N5O2
• 平均质量: 279.33814
• 单一同位素质量: 279.16952494
• SMILES: n1nn(c(n1)C)CCCN1C[C@H]([C@H](C2CC2)C1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)CCCn1nnnc1C
• InChI: InChI=1S/C13H21N5O2/c1-9-14-15-16-18(9)6-2-5-17-7-11(10-3-4-10)12(8-17)13(19)20/h10-12H,2-8H2,1H3,(H,19,20)/t11-,12+/m0/s1
• InChIKey: WCGNLMDNPCYLCV-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[3-(5-methyl-1H-tetrazol-1-yl)propyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0694501
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7604756
• LogD (pH = 7.4): -2.7596447
• Log P: -2.759373
• 摩尔折射率: 86.3057 cm^3
• 极化性: 27.985807 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.22
• LOG S: -4.81
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6