(2S,4R)-4-(dimethylamino)-1-(2-hydroxynaphthalene-1-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 751269
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: N1(C(=O)c2c3c(ccc2O)cccc3)[C@@H](C[C@H](C1)N(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](CN1C(=O)c1c(O)ccc2c1cccc2)N(C)C
• InChI: InChI=1S/C18H20N2O4/c1-19(2)12-9-14(18(23)24)20(10-12)17(22)16-13-6-4-3-5-11(13)7-8-15(16)21/h3-8,12,14,21H,9-10H2,1-2H3,(H,23,24)/t12-,14+/m1/s1
• InChIKey: YHQAOPHUTJMNDV-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-(2-hydroxynaphthalene-1-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-(2-hydroxynaphthalene-1-carbonyl)pyrrolidine-2-carboxylic acid
• 别名: (2S,4R)-4-(dimethylamino)-1-(2-hydroxy-1-naphthoyl)pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.506199
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4706871
• LogD (pH = 7.4): -0.57725585
• Log P: -0.47157356
• 摩尔折射率: 89.7765 cm^3
• 极化性: 35.46851 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.18
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 3