methyl (2S,4R)-1-methyl-4-(2,3,4,9-tetrahydro-1H-carbazole-7-amido)pyrrolidine-2-carboxylate

• ChemBase编号: 576258
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: [nH]1c2c(c3c1cc(C(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)OC)cc3)CCCC2
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1ccc2c(c1)[nH]c1c2CCCC1
• InChI: InChI=1S/C20H25N3O3/c1-23-11-13(10-18(23)20(25)26-2)21-19(24)12-7-8-15-14-5-3-4-6-16(14)22-17(15)9-12/h7-9,13,18,22H,3-6,10-11H2,1-2H3,(H,21,24)/t13-,18+/m1/s1
• InChIKey: MWWXSVNNOLMBCR-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-methyl-4-(2,3,4,9-tetrahydro-1H-carbazole-7-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-methyl-4-(6,7,8,9-tetrahydro-5H-carbazole-2-amido)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-methyl-4-[(2,3,4,9-tetrahydro-1H-carbazol-7-ylcarbonyl)amino]pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.013542
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6837785
• LogD (pH = 7.4): 2.1543808
• Log P: 2.165352
• 摩尔折射率: 99.818 cm^3
• 极化性: 39.296032 Å^3
• 极化表面积: 74.43 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: 4
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.34
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4