N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase编号: 721215
• 分子式: C18H30N2O
• 平均质量: 290.4436
• 单一同位素质量: 290.23581359
• SMILES: C(=O)(C1(N2CCCC2)CCCC1)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(C1(CCCC1)N1CCCC1)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C18H30N2O/c21-17(19-16-9-8-14-6-5-7-15(14)16)18(10-1-2-11-18)20-12-3-4-13-20/h14-16H,1-13H2,(H,19,21)/t14-,15-,16-/m0/s1
• InChIKey: MWCQCTWTVLEQNP-JYJNAYRXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC传统名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• 别名: N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-1-pyrrolidin-1-ylcyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.711251
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.007819698
• LogD (pH = 7.4): 1.7006508
• Log P: 3.0610693
• 摩尔折射率: 85.0178 cm^3
• 极化性: 33.703453 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.95
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3