(3S,4S)-4-cyclopropyl-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 767096
• 分子式: C18H23NO5
• 平均质量: 333.37892
• 单一同位素质量: 333.15762284
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1c(cc2c(c1)OCCO2)OC)C(=O)O
• Canonical SMILES: COc1cc2OCCOc2cc1CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C18H23NO5/c1-22-15-7-17-16(23-4-5-24-17)6-12(15)8-19-9-13(11-2-3-11)14(10-19)18(20)21/h6-7,11,13-14H,2-5,8-10H2,1H3,(H,20,21)/t13-,14+/m0/s1
• InChIKey: RHVHCQGYOMRTGK-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8553598
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0436133
• LogD (pH = 7.4): -1.0533462
• Log P: -1.0433506
• 摩尔折射率: 87.4672 cm^3
• 极化性: 34.34308 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.78
• LOG S: -5.22
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5