4-[(3aR,6aR)-2-acetyl-octahydropyrrolo[3,4-c]pyrrole-3a-amido]-N-ethylpiperidine-1-carboxamide

• ChemBase编号: 631373
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: [C@]12(C(=O)NC3CCN(C(=O)NCC)CC3)CN(C(=O)C)C[C@H]1CNC2
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NC(=O)[C@]12CNC[C@@H]2CN(C1)C(=O)C
• InChI: InChI=1S/C17H29N5O3/c1-3-19-16(25)21-6-4-14(5-7-21)20-15(24)17-10-18-8-13(17)9-22(11-17)12(2)23/h13-14,18H,3-11H2,1-2H3,(H,19,25)(H,20,24)/t13-,17-/m1/s1
• InChIKey: XTINBROXBVTRHM-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3aR,6aR)-2-acetyl-octahydropyrrolo[3,4-c]pyrrole-3a-amido]-N-ethylpiperidine-1-carboxamide
• IUPAC传统名: 4-[(3aR,6aR)-2-acetyl-hexahydropyrrolo[3,4-c]pyrrole-3a-amido]-N-ethylpiperidine-1-carboxamide
• 别名: (3aR*,6aR*)-2-acetyl-N-{1-[(ethylamino)carbonyl]piperidin-4-yl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.018468
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -6.025135
• LogD (pH = 7.4): -5.6199503
• Log P: -2.7917447
• 摩尔折射率: 93.3974 cm^3
• 极化性: 36.203747 Å^3
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.02
• LOG S: -3.09
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 3