(2R,3S,6R)-5-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 510981
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1(C(=O)c2c(n(nc2)CC)C)[C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1
• Canonical SMILES: CCn1ncc(c1C)C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C23H30N4O/c1-4-27-16(3)19(13-24-27)23(28)26-14-20(17-7-5-15(2)6-8-17)22-21(26)18-9-11-25(22)12-10-18/h5-8,13,18,20-22H,4,9-12,14H2,1-3H3/t20-,21-,22-/m1/s1
• InChIKey: VBMGXOIOOXUQAQ-YPAWHYETSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-5-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-5-(1-ethyl-5-methylpyrazole-4-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-5-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)carbonyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.04372966
• LogD (pH = 7.4): 1.8176732
• Log P: 2.7058673
• 摩尔折射率: 123.821 cm^3
• 极化性: 42.612534 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.79
• LOG S: -4.34
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3