(1R,5S,8R)-8-(dimethylamino)-N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase编号: 856850
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(C(=O)Nc2c(c(C(=O)N3CCCC3)ccc2)C)C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1cccc(c1C)C(=O)N1CCCC1)C
• InChI: InChI=1S/C22H32N4O2/c1-15-18(21(27)25-11-4-5-12-25)7-6-8-19(15)23-22(28)26-13-16-9-10-17(14-26)20(16)24(2)3/h6-8,16-17,20H,4-5,9-14H2,1-3H3,(H,23,28)/t16-,17+,20+
• InChIKey: DLKSQILBOWPQCQ-YRWFTTLQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-8-(dimethylamino)-N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC传统名: (1R,5S,8R)-8-(dimethylamino)-N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-3-azabicyclo[3.2.1]octane-3-carboxamide
• 别名: (8-syn)-8-(dimethylamino)-N-[2-methyl-3-(pyrrolidin-1-ylcarbonyl)phenyl]-3-azabicyclo[3.2.1]octane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.2735615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3996706
• LogD (pH = 7.4): -0.521172
• Log P: 2.0637014
• 摩尔折射率: 113.3268 cm^3
• 极化性: 42.379883 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.97
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3