methyl 4-[({[(2R,5S)-5-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl}carbamoyl)amino]benzoate

• ChemBase编号: 4979
• 分子式: C20H29N5O4
• 平均质量: 403.47536
• 单一同位素质量: 403.22195443
• SMILES: C(=O)([C@@H]1CC[C@H](CNC(=O)Nc2ccc(cc2)C(=O)OC)N1)N1[C@@H](CCC1)CN
• Canonical SMILES: NC[C@@H]1CCCN1C(=O)[C@@H]1CC[C@@H](N1)CNC(=O)Nc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C20H29N5O4/c1-29-19(27)13-4-6-14(7-5-13)24-20(28)22-12-15-8-9-17(23-15)18(26)25-10-2-3-16(25)11-21/h4-7,15-17,23H,2-3,8-12,21H2,1H3,(H2,22,24,28)/t15-,16+,17+/m1/s1
• InChIKey: USDCNOQKDUFKRD-IKGGRYGDSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({[(2R,5S)-5-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl}carbamoyl)amino]benzoate
• IUPAC传统名: methyl 4-[({[(2R,5S)-5-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl}carbamoyl)amino]benzoate
• 别名: METHYL 4-{[({[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHYL}AMINO)CARBONYL]AMINO}BENZOATE

登记号

• PubChem SID: 160968411; 99443799
• PubChem CID: 11840913

理论计算性质

JChem

• Acid pKa: 12.786931
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -5.828234
• LogD (pH = 7.4): -3.2660043
• Log P: 0.20465465
• 摩尔折射率: 109.0618 cm^3
• 极化性: 42.02089 Å^3
• 极化表面积: 125.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.24
• LOG S: -3.1
• 溶解度: 3.17e-01 g/l

详细说明

DrugBank - DB07328

Drug information: experimental