(1S,3R)-3-amino-N-(2H-1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)cyclopentane-1-carboxamide

• ChemBase编号: 599172
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N(C(=O)[C@@H]1C[C@H](N)CC1)(Cc1cnccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)N(Cc1cccnc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23N3O3/c21-17-5-4-16(9-17)20(24)23(12-15-2-1-7-22-10-15)11-14-3-6-18-19(8-14)26-13-25-18/h1-3,6-8,10,16-17H,4-5,9,11-13,21H2/t16-,17+/m0/s1
• InChIKey: KIBIJMRXWQIDNI-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-(2H-1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-(2H-1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(3-pyridinylmethyl)cyclopentanecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6498687
• LogD (pH = 7.4): -1.1743387
• Log P: 1.4469043
• 摩尔折射率: 97.0227 cm^3
• 极化性: 38.22036 Å^3
• 极化表面积: 77.68 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: 0.93
• LOG S: -1.27
• 极化表面积: 77.68 Å^2
• 可自由旋转的化学键: 5