(2R)-N-(carbamoylmethyl)-4-methyl-2-[(1-{1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl}pyrrolidin-2-yl)formamido]pentanamide

• ChemBase编号: 185236
• 分子式: C24H40N6O5
• 平均质量: 492.6116
• 单一同位素质量: 492.30601841
• SMILES: N1(C(=O)C2CCN(C(=O)[C@H]3NCCC3)CC2)C(C(=O)N[C@@H](C(=O)NCC(=O)N)CC(C)C)CCC1
• Canonical SMILES: CC(C[C@H](C(=O)NCC(=O)N)NC(=O)C1CCCN1C(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1)C
• InChI: InChI=1S/C24H40N6O5/c1-15(2)13-18(21(32)27-14-20(25)31)28-22(33)19-6-4-10-30(19)23(34)16-7-11-29(12-8-16)24(35)17-5-3-9-26-17/h15-19,26H,3-14H2,1-2H3,(H2,25,31)(H,27,32)(H,28,33)/t17-,18+,19?/m0/s1
• InChIKey: QHLKTHFFIPVGER-PAMZHZACSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-(carbamoylmethyl)-4-methyl-2-[(1-{1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl}pyrrolidin-2-yl)formamido]pentanamide
• IUPAC传统名: (2R)-N-(carbamoylmethyl)-4-methyl-2-[(1-{1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl}pyrrolidin-2-yl)formamido]pentanamide

登记号

• PubChem SID: 164241146
• PubChem CID: 71691861

理论计算性质

• Acid pKa: 12.236368
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -5.049072
• LogD (pH = 7.4): -4.200289
• Log P: -1.8421093
• 摩尔折射率: 128.645 cm^3
• 极化性: 50.41392 Å^3
• 极化表面积: 153.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers & Conformers
• 分类: Rare Derivatives of Natural Compounds