methyl 1-{1-[(2S)-2-amino-3-methylpentanoyl]piperidine-4-carbonyl}piperidine-4-carboxylate

• ChemBase编号: 210950
• 分子式: C19H33N3O4
• 平均质量: 367.48302
• 单一同位素质量: 367.24710655
• SMILES: C(=O)(N1CCC(C(=O)N2CCC(C(=O)OC)CC2)CC1)[C@@H](N)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)N1CCC(CC1)C(=O)N1CCC(CC1)C(=O)OC)N)C
• InChI: InChI=1S/C19H33N3O4/c1-4-13(2)16(20)18(24)22-9-5-14(6-10-22)17(23)21-11-7-15(8-12-21)19(25)26-3/h13-16H,4-12,20H2,1-3H3/t13?,16-/m0/s1
• InChIKey: VXXVKBAIEQIJHK-VYIIXAMBSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{1-[(2S)-2-amino-3-methylpentanoyl]piperidine-4-carbonyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{1-[(2S)-2-amino-3-methylpentanoyl]piperidine-4-carbonyl}piperidine-4-carboxylate

登记号

• PubChem SID: 164266860
• PubChem CID: 16403574

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.388992
• LogD (pH = 7.4): -0.80121595
• Log P: 0.32628694
• 摩尔折射率: 98.858 cm^3
• 极化性: 39.007412 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds