methyl (2S,4S)-4-(3-chlorobenzamido)-1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxylate

• ChemBase编号: 672851
• 分子式: C23H22ClN3O3
• 平均质量: 423.89208
• 单一同位素质量: 423.13496926
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2cc(Cl)ccc2)C1)Cc1c2c(ncc1)cccc2
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccnc2c1cccc2)NC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C23H22ClN3O3/c1-30-23(29)21-12-18(26-22(28)15-5-4-6-17(24)11-15)14-27(21)13-16-9-10-25-20-8-3-2-7-19(16)20/h2-11,18,21H,12-14H2,1H3,(H,26,28)/t18-,21-/m0/s1
• InChIKey: AAULROCJVMPVKQ-RXVVDRJESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-(3-chlorobenzamido)-1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(3-chlorobenzamido)-1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-[(3-chlorobenzoyl)amino]-1-(4-quinolinylmethyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.650876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6376073
• LogD (pH = 7.4): 3.3151178
• Log P: 3.3364146
• 摩尔折射率: 114.5565 cm^3
• 极化性: 45.68024 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.77
• LOG S: -4.94
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5