N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide

• ChemBase编号: 789128
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(C1(c2ccc(cc2)OC)CCCC1)N[C@H]1C[C@@H]2N(C1)CCN(C2)C
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N[C@@H]1CN2[C@@H](C1)CN(CC2)C
• InChI: InChI=1S/C21H31N3O2/c1-23-11-12-24-14-17(13-18(24)15-23)22-20(25)21(9-3-4-10-21)16-5-7-19(26-2)8-6-16/h5-8,17-18H,3-4,9-15H2,1-2H3,(H,22,25)/t17-,18-/m0/s1
• InChIKey: PKLJLYYCUZSVPU-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
• 别名: 1-(4-methoxyphenyl)-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.537874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7303337
• LogD (pH = 7.4): 0.9876746
• Log P: 2.2682014
• 摩尔折射率: 103.329 cm^3
• 极化性: 40.701344 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.17
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4