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

• ChemBase编号: 840188
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1ccc(C(=O)OC)cc1)Cc1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C22H27N3O3/c1-23-21(26)20-12-19(15-25(20)14-17-6-4-3-5-7-17)24-13-16-8-10-18(11-9-16)22(27)28-2/h3-11,19-20,24H,12-15H2,1-2H3,(H,23,26)/t19-,20-/m0/s1
• InChIKey: HVTRLXLHQHRNAQ-PMACEKPBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.58716
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.82552624
• LogD (pH = 7.4): 0.73472905
• Log P: 2.333064
• 摩尔折射率: 109.0784 cm^3
• 极化性: 42.60104 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: 2.71
• LOG S: -2.5
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7