(3S,4S)-4-cyclopropyl-1-(2,3-dihydro-1H-indene-5-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 437477
• 分子式: C18H21NO3
• 平均质量: 299.36424
• 单一同位素质量: 299.15214354
• SMILES: N1(C(=O)c2cc3c(cc2)CCC3)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(c1ccc2c(c1)CCC2)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C18H21NO3/c20-17(14-7-4-11-2-1-3-13(11)8-14)19-9-15(12-5-6-12)16(10-19)18(21)22/h4,7-8,12,15-16H,1-3,5-6,9-10H2,(H,21,22)/t15-,16+/m0/s1
• InChIKey: ASOCOQCNZQLQAO-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(2,3-dihydro-1H-indene-5-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(2,3-dihydro-1H-indene-5-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-(2,3-dihydro-1H-inden-5-ylcarbonyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.093863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2766013
• LogD (pH = 7.4): -0.4065824
• Log P: 2.696208
• 摩尔折射率: 83.2569 cm^3
• 极化性: 31.599417 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.11
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3