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

• ChemBase编号: 831637
• 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](CN(C1)Cc1cc2c(cc1C)OCCO2)C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)Cc1cc2OCCOc2cc1C)C
• InChI: InChI=1S/C18H25NO4/c1-11(2)14-9-19(10-15(14)18(20)21)8-13-7-17-16(6-12(13)3)22-4-5-23-17/h6-7,11,14-15H,4-5,8-10H2,1-3H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: QKPNWDFPGNVKIE-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1882498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.089853466
• LogD (pH = 7.4): 0.08989175
• Log P: 0.09100519
• 摩尔折射率: 87.8474 cm^3
• 极化性: 34.288136 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -6.08
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4