(1S,5R)-N-(5-methanesulfonyl-2-methylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide

• ChemBase编号: 585027
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: N1(C(=O)Nc2cc(S(=O)(=O)C)ccc2C)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)Nc1cc(ccc1C)S(=O)(=O)C
• InChI: InChI=1S/C19H28N2O3S/c1-13-6-7-15(25(5,23)24)8-16(13)20-17(22)21-12-19(4)10-14(21)9-18(2,3)11-19/h6-8,14H,9-12H2,1-5H3,(H,20,22)/t14-,19-/m1/s1
• InChIKey: RHSOCEGGDWPLAG-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(5-methanesulfonyl-2-methylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
• IUPAC传统名: (1S,5R)-N-(5-methanesulfonyl-2-methylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
• 别名: (1S*,5R*)-1,3,3-trimethyl-N-[2-methyl-5-(methylsulfonyl)phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.86
• 极化表面积: 66.48 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.006431
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8897016
• LogD (pH = 7.4): 2.8897007
• Log P: 2.8897016
• 摩尔折射率: 101.0109 cm^3
• 极化性: 39.209854 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 2