(1R,5S,8S)-N-(3-cyclopentaneamidophenyl)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase编号: 718989
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)Nc2cc(NC(=O)C3CCCC3)ccc2)C[C@@H]2[C@@H]([C@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1cccc(c1)NC(=O)C1CCCC1
• InChI: InChI=1S/C21H29N3O3/c1-27-19-15-9-10-16(19)13-24(12-15)21(26)23-18-8-4-7-17(11-18)22-20(25)14-5-2-3-6-14/h4,7-8,11,14-16,19H,2-3,5-6,9-10,12-13H2,1H3,(H,22,25)(H,23,26)/t15-,16+,19+
• InChIKey: ITUCLYVIUSPNND-MNZLEMJZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-N-(3-cyclopentaneamidophenyl)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC传统名: (1R,5S,8S)-N-(3-cyclopentaneamidophenyl)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide
• 别名: (8-syn)-N-{3-[(cyclopentylcarbonyl)amino]phenyl}-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.04119
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.687514
• LogD (pH = 7.4): 2.687513
• Log P: 2.687514
• 摩尔折射率: 106.3614 cm^3
• 极化性: 39.995068 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.98
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4