(3S,4S)-4-cyclopropyl-1-[2-(1H-indazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 538617
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: n1(ncc2c1cccc2)CC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)Cn1ncc2c1cccc2
• InChI: InChI=1S/C17H19N3O3/c21-16(10-20-15-4-2-1-3-12(15)7-18-20)19-8-13(11-5-6-11)14(9-19)17(22)23/h1-4,7,11,13-14H,5-6,8-10H2,(H,22,23)/t13-,14+/m0/s1
• InChIKey: UBDDSEYIUPPTDV-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[2-(1H-indazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[2-(indazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-(1H-indazol-1-ylacetyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41367674
• LogD (pH = 7.4): -2.1133914
• Log P: 0.9556607
• 摩尔折射率: 94.4352 cm^3
• 极化性: 33.31969 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 4.146989

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.04
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4