(3S,4S)-4-cyclopropyl-1-[3-(2-methoxyphenoxy)propyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 404457
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)CCCOc1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1OCCCN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C18H25NO4/c1-22-16-5-2-3-6-17(16)23-10-4-9-19-11-14(13-7-8-13)15(12-19)18(20)21/h2-3,5-6,13-15H,4,7-12H2,1H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: RIYSTEPTBZXHHU-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[3-(2-methoxyphenoxy)propyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[3-(2-methoxyphenoxy)propyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[3-(2-methoxyphenoxy)propyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2015915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.578755
• LogD (pH = 7.4): -0.5777119
• Log P: -0.5772938
• 摩尔折射率: 87.3148 cm^3
• 极化性: 34.369343 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.85
• LOG S: -6.03
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8