(2R,3R,6R)-3-(4-methoxyphenyl)-5-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 685807
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)Cc1c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC)C
• InChI: InChI=1S/C24H32N4O/c1-4-11-28-15-20(17(2)25-28)14-27-16-22(18-5-7-21(29-3)8-6-18)24-23(27)19-9-12-26(24)13-10-19/h4-8,15,19,22-24H,1,9-14,16H2,2-3H3/t22-,23+,24+/m0/s1
• InChIKey: AYDKOBGQOULJOU-RBZQAINGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-methoxyphenyl)-5-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-methoxyphenyl)-5-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-(4-methoxyphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.70001745
• LogD (pH = 7.4): 0.56186914
• Log P: 2.9844298
• 摩尔折射率: 128.7698 cm^3
• 极化性: 45.506516 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.47
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6