(2S,4R)-4-(dimethylamino)-1-(2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 653099
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)c2cc3c4c([nH]c3cc2)CCCC4)[C@@H](C[C@H](C1)N(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc2c(c1)c1CCCCc1[nH]2)N(C)C
• InChI: InChI=1S/C20H25N3O3/c1-22(2)13-10-18(20(25)26)23(11-13)19(24)12-7-8-17-15(9-12)14-5-3-4-6-16(14)21-17/h7-9,13,18,21H,3-6,10-11H2,1-2H3,(H,25,26)/t13-,18+/m1/s1
• InChIKey: DZYRTZGAMNVCFU-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-(2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)pyrrolidine-2-carboxylic acid
• 别名: (2S,4R)-4-(dimethylamino)-1-(2,3,4,9-tetrahydro-1H-carbazol-6-ylcarbonyl)pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5151775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.49049702
• LogD (pH = 7.4): -0.49852985
• Log P: -0.48829076
• 摩尔折射率: 99.9456 cm^3
• 极化性: 39.03925 Å^3
• 极化表面积: 76.64 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: 2
• Log P: 0.65
• LOG S: -2.35
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 3