1-[(3aR,6aR)-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-(4-methoxyphenoxymethyl)piperidine

• ChemBase编号: 791566
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: [C@@]12(C(=O)N3CCC(CC3)COc3ccc(cc3)OC)[C@@H](CN(C1)C)CNC2
• Canonical SMILES: COc1ccc(cc1)OCC1CCN(CC1)C(=O)[C@]12CNC[C@@H]2CN(C1)C
• InChI: InChI=1S/C21H31N3O3/c1-23-12-17-11-22-14-21(17,15-23)20(25)24-9-7-16(8-10-24)13-27-19-5-3-18(26-2)4-6-19/h3-6,16-17,22H,7-15H2,1-2H3/t17-,21-/m1/s1
• InChIKey: NVKVIRKPCIGQTB-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,6aR)-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-(4-methoxyphenoxymethyl)piperidine
• IUPAC传统名: 1-[(3aR,6aR)-2-methyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-(4-methoxyphenoxymethyl)piperidine
• 别名: (3aR*,6aR*)-3a-({4-[(4-methoxyphenoxy)methyl]piperidin-1-yl}carbonyl)-2-methyloctahydropyrrolo[3,4-c]pyrrole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.9000316
• LogD (pH = 7.4): -2.8801315
• Log P: 0.65953887
• 摩尔折射率: 105.244 cm^3
• 极化性: 41.37954 Å^3
• 极化表面积: 54.04 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: 2.34
• LOG S: -3.92
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5