4-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-1-(3-methoxybenzoyl)piperidine

• ChemBase编号: 820906
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)C2CCN(C(=O)c3cc(OC)ccc3)CC2)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCC(CC1)C(=O)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C21H29N3O3/c1-22-9-6-17-13-24(14-19(17)22)20(25)15-7-10-23(11-8-15)21(26)16-4-3-5-18(12-16)27-2/h3-5,12,15,17,19H,6-11,13-14H2,1-2H3/t17-,19+/m0/s1
• InChIKey: BVRCHLDDFWPKFV-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-1-(3-methoxybenzoyl)piperidine
• IUPAC传统名: 4-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-1-(3-methoxybenzoyl)piperidine
• 别名: (3aS,6aS)-5-{[1-(3-methoxybenzoyl)piperidin-4-yl]carbonyl}-1-methyloctahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0995064
• LogD (pH = 7.4): -0.35354933
• Log P: 0.7997242
• 摩尔折射率: 104.661 cm^3
• 极化性: 40.173935 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 1.0
• LOG S: -2.76
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3