methyl 4-({[(3R,5S)-1-[(3-chlorophenyl)methyl]-5-(methylcarbamoyl)pyrrolidin-3-yl]amino}methyl)benzoate

• ChemBase编号: 779777
• 分子式: C22H26ClN3O3
• 平均质量: 415.91314
• 单一同位素质量: 415.16626939
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1ccc(C(=O)OC)cc1)Cc1cc(Cl)ccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C22H26ClN3O3/c1-24-21(27)20-11-19(14-26(20)13-16-4-3-5-18(23)10-16)25-12-15-6-8-17(9-7-15)22(28)29-2/h3-10,19-20,25H,11-14H2,1-2H3,(H,24,27)/t19-,20+/m1/s1
• InChIKey: KFSKZLADBHLFDI-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[(3R,5S)-1-[(3-chlorophenyl)methyl]-5-(methylcarbamoyl)pyrrolidin-3-yl]amino}methyl)benzoate
• IUPAC传统名: methyl 4-({[(3R,5S)-1-[(3-chlorophenyl)methyl]-5-(methylcarbamoyl)pyrrolidin-3-yl]amino}methyl)benzoate
• 别名: methyl 4-[({(3R,5S)-1-(3-chlorobenzyl)-5-[(methylamino)carbonyl]-3-pyrrolidinyl}amino)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 14.820257
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.12536982
• LogD (pH = 7.4): 1.3459373
• Log P: 2.9371088
• 摩尔折射率: 113.8832 cm^3
• 极化性: 44.466534 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.42
• LOG S: -3.21
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7