(2R,3S,6R)-3-(3-methoxyphenyl)-5-(5-methyl-1,2-oxazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 672915
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)c2c(onc2)C)[C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cnoc1C
• InChI: InChI=1S/C21H25N3O3/c1-13-17(11-22-27-13)21(25)24-12-18(15-4-3-5-16(10-15)26-2)20-19(24)14-6-8-23(20)9-7-14/h3-5,10-11,14,18-20H,6-9,12H2,1-2H3/t18-,19-,20-/m1/s1
• InChIKey: TVNAFJCFKWLLHS-VAMGGRTRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-3-(3-methoxyphenyl)-5-(5-methyl-1,2-oxazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-3-(3-methoxyphenyl)-5-(5-methyl-1,2-oxazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3S*,3aR*,7aR*)-3-(3-methoxyphenyl)-1-[(5-methylisoxazol-4-yl)carbonyl]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): -0.4707735
• LogD (pH = 7.4): 1.2031387
• Log P: 1.6146522
• 摩尔折射率: 103.033 cm^3
• 极化性: 38.951992 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.9
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3