(2R,3S,6R)-3-(4-methylphenyl)-5-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 685502
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)c2cc(no2)C(C)C)[C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1
• Canonical SMILES: Cc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C23H29N3O2/c1-14(2)19-12-20(28-24-19)23(27)26-13-18(16-6-4-15(3)5-7-16)22-21(26)17-8-10-25(22)11-9-17/h4-7,12,14,17-18,21-22H,8-11,13H2,1-3H3/t18-,21-,22-/m1/s1
• InChIKey: FOUNYXURZNLAAR-STZQEDGTSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-3-(4-methylphenyl)-5-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-5-(3-isopropyl-1,2-oxazole-5-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-5-[(3-isopropyl-5-isoxazolyl)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): 1.005823
• LogD (pH = 7.4): 2.7567198
• Log P: 3.3810768
• 摩尔折射率: 110.1317 cm^3
• 极化性: 41.8681 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -4.04
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3