(2R,3R,6R)-5-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 837865
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)Cc1n(cnc1)CCOC
• Canonical SMILES: COCCn1cncc1CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C23H32N4O/c1-17-3-5-18(6-4-17)21-15-27(14-20-13-24-16-26(20)11-12-28-2)22-19-7-9-25(10-8-19)23(21)22/h3-6,13,16,19,21-23H,7-12,14-15H2,1-2H3/t21-,22+,23+/m0/s1
• InChIKey: HUVKLUHPJFZYGJ-YTFSRNRJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-(4-methylphenyl)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): -1.4668729
• LogD (pH = 7.4): 0.12830731
• Log P: 2.343274
• 摩尔折射率: 113.4627 cm^3
• 极化性: 43.84618 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: 1.51
• LOG S: -2.26
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6