(1R,5S,8S)-8-methoxy-N-[4-(propylsulfamoyl)phenyl]-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase编号: 553503
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(c1ccc(NC(=O)N2C[C@@H]3[C@@H]([C@H](C2)CC3)OC)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)NC(=O)N1C[C@@H]2CC[C@H](C1)[C@@H]2OC
• InChI: InChI=1S/C18H27N3O4S/c1-3-10-19-26(23,24)16-8-6-15(7-9-16)20-18(22)21-11-13-4-5-14(12-21)17(13)25-2/h6-9,13-14,17,19H,3-5,10-12H2,1-2H3,(H,20,22)/t13-,14+,17+
• InChIKey: PFZIYVLQTWLNSJ-HALDLXJZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-8-methoxy-N-[4-(propylsulfamoyl)phenyl]-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC传统名: (1R,5S,8S)-8-methoxy-N-[4-(propylsulfamoyl)phenyl]-3-azabicyclo[3.2.1]octane-3-carboxamide
• 别名: (8-syn)-8-methoxy-N-{4-[(propylamino)sulfonyl]phenyl}-3-azabicyclo[3.2.1]octane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.194961
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4898995
• LogD (pH = 7.4): 1.4892907
• Log P: 1.4899073
• 摩尔折射率: 101.2244 cm^3
• 极化性: 39.311543 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.72
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5