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

• ChemBase编号: 553704
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1(C(=O)Nc2c(c(NC(=O)CC(C)C)ccc2)C)C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C
• Canonical SMILES: CC(CC(=O)Nc1cccc(c1C)NC(=O)N1C[C@@H]2CC[C@H](C1)[C@@H]2N(C)C)C
• InChI: InChI=1S/C22H34N4O2/c1-14(2)11-20(27)23-18-7-6-8-19(15(18)3)24-22(28)26-12-16-9-10-17(13-26)21(16)25(4)5/h6-8,14,16-17,21H,9-13H2,1-5H3,(H,23,27)(H,24,28)/t16-,17+,21+
• InChIKey: QECIMURHPJYVRL-LFUKPOHLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-8-(dimethylamino)-N-[2-methyl-3-(3-methylbutanamido)phenyl]-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC传统名: (1R,5S,8R)-8-(dimethylamino)-N-[2-methyl-3-(3-methylbutanamido)phenyl]-3-azabicyclo[3.2.1]octane-3-carboxamide
• 别名: (8-syn)-8-(dimethylamino)-N-{2-methyl-3-[(3-methylbutanoyl)amino]phenyl}-3-azabicyclo[3.2.1]octane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.270721
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.43362632
• LogD (pH = 7.4): 0.44487214
• Log P: 3.0297456
• 摩尔折射率: 115.5535 cm^3
• 极化性: 43.312984 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.54
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5