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

• ChemBase编号: 647463
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1([C@H](C(=O)OC)C[C@@H](C1)NC(=O)CC1CCCC1)Cc1c2c(ncc1)cccc2
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccnc2c1cccc2)NC(=O)CC1CCCC1
• InChI: InChI=1S/C23H29N3O3/c1-29-23(28)21-13-18(25-22(27)12-16-6-2-3-7-16)15-26(21)14-17-10-11-24-20-9-5-4-8-19(17)20/h4-5,8-11,16,18,21H,2-3,6-7,12-15H2,1H3,(H,25,27)/t18-,21-/m0/s1
• InChIKey: QJYCNGCRBYRLDF-RXVVDRJESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.614723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9049776
• LogD (pH = 7.4): 2.7052872
• Log P: 2.7357306
• 摩尔折射率: 110.2575 cm^3
• 极化性: 44.765865 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.11
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6