methyl (3S)-3-(3-carbamimidoylphenyl)-5-(4-carbamimidoylphenyl)pentanoate

• ChemBase编号: 5614
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1ccc(cc1C(=N)N)[C@@H](CCc1ccc(C(=N)N)cc1)CC(=O)OC
• Canonical SMILES: COC(=O)C[C@@H](c1cccc(c1)C(=N)N)CCc1ccc(cc1)C(=N)N
• InChI: InChI=1S/C20H24N4O2/c1-26-18(25)12-16(15-3-2-4-17(11-15)20(23)24)10-7-13-5-8-14(9-6-13)19(21)22/h2-6,8-9,11,16H,7,10,12H2,1H3,(H3,21,22)(H3,23,24)/t16-/m0/s1
• InChIKey: PVALLOSAENRPQO-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (3S)-3-(3-carbamimidoylphenyl)-5-(4-carbamimidoylphenyl)pentanoate
• IUPAC传统名: methyl (3S)-3-(3-carbamimidoylphenyl)-5-(4-carbamimidoylphenyl)pentanoate
• 别名: +/-METHYL 4-(AMINOIMINOMETHYL)-BETA-[3- INH (AMINOIMINO)PHENYL]BENZENE PENTANOATE

登记号

• PubChem SID: 99444456; 160969042
• PubChem CID: 444406

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.4783778
• LogD (pH = 7.4): -2.463958
• Log P: 2.3523543
• 摩尔折射率: 123.9263 cm^3
• 极化性: 39.039818 Å^3
• 极化表面积: 126.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.12
• LOG S: -4.25
• 溶解度: 1.97e-02 g/l

详细说明

DrugBank - DB07985

Drug information: experimental