1-[(3aR,6aR)-3a-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 475477
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: [C@]12(C(=O)N3CCC(Cn4nccc4)CC3)CN(C(=O)COC)C[C@H]1CNC2
• Canonical SMILES: COCC(=O)N1C[C@@H]2[C@](C1)(CNC2)C(=O)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C19H29N5O3/c1-27-12-17(25)23-11-16-9-20-13-19(16,14-23)18(26)22-7-3-15(4-8-22)10-24-6-2-5-21-24/h2,5-6,15-16,20H,3-4,7-14H2,1H3/t16-,19-/m1/s1
• InChIKey: DKOKFESCQZLKST-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,6aR)-3a-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(3aR,6aR)-3a-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methoxyethanone
• 别名: (3aR*,6aR*)-2-(methoxyacetyl)-3a-{[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]carbonyl}octahydropyrrolo[3,4-c]pyrrole

理论计算性质

JChem

• Acid pKa: 19.823528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.778004
• LogD (pH = 7.4): -4.3724756
• Log P: -1.5444858
• 摩尔折射率: 111.9456 cm^3
• 极化性: 39.01656 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.41
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5