(1R,3s,6r,8S)-4-[(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carbonyl]-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase编号: 788603
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: [C@@H]1(C(=O)N2[C@H]3C[C@@H]4C[C@@H](C2)C[C@H](C3)C4)[C@@H](c2c(nc([nH]2)CC)C)CN(C1)C
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)C)C
• InChI: InChI=1S/C22H34N4O/c1-4-20-23-13(2)21(24-20)18-11-25(3)12-19(18)22(27)26-10-16-6-14-5-15(7-16)9-17(26)8-14/h14-19H,4-12H2,1-3H3,(H,23,24)/t14-,15+,16+,17-,18-,19-/m0/s1
• InChIKey: LXQCSTUXIOJOFO-ZOFHRBRSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3s,6r,8S)-4-[(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carbonyl]-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC传统名: (1R,3s,6r,8S)-4-[(3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-1-methylpyrrolidine-3-carbonyl]-4-azatricyclo[4.3.1.1^3,^8]undecane
• 别名: (1R*,3S*,6R*,8S*)-4-{[(3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidin-3-yl]carbonyl}-4-azatricyclo[4.3.1.1~3,8~]undecane

理论计算性质

JChem

• Acid pKa: 14.671792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4572194
• LogD (pH = 7.4): -0.041373383
• Log P: 1.5569791
• 摩尔折射率: 107.393 cm^3
• 极化性: 41.79603 Å^3
• 极化表面积: 52.23 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: 2.24
• LOG S: -3.81
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3