(3S,4S)-4-cyclopropyl-1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 761423
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1n(ccn1)CCOC)C(=O)O
• Canonical SMILES: COCCn1ccnc1CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C15H23N3O3/c1-21-7-6-18-5-4-16-14(18)10-17-8-12(11-2-3-11)13(9-17)15(19)20/h4-5,11-13H,2-3,6-10H2,1H3,(H,19,20)/t12-,13+/m0/s1
• InChIKey: OMRNMPQWEXSKRR-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1755369
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2069118
• LogD (pH = 7.4): -2.2463965
• Log P: -2.2030048
• 摩尔折射率: 78.2686 cm^3
• 极化性: 30.466097 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -4.05
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7