(3S,4S)-4-cyclopropyl-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 721956
• 分子式: C18H21NO4
• 平均质量: 315.36364
• 单一同位素质量: 315.14705816
• SMILES: N1(C(=O)c2cc3c(OCCC3)cc2)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(c1ccc2c(c1)CCCO2)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C18H21NO4/c20-17(13-5-6-16-12(8-13)2-1-7-23-16)19-9-14(11-3-4-11)15(10-19)18(21)22/h5-6,8,11,14-15H,1-4,7,9-10H2,(H,21,22)/t14-,15+/m0/s1
• InChIKey: OIMYHMRAPJTIIF-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-(3,4-dihydro-2H-chromen-6-ylcarbonyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8858616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39597276
• LogD (pH = 7.4): -1.2055352
• Log P: 2.0153084
• 摩尔折射率: 84.7495 cm^3
• 极化性: 32.37811 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.33
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3