(2R,3R,6R)-3-(3-hydroxyphenyl)-N,N-dimethyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide

• ChemBase编号: 636885
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(C(=O)N(C)C)[C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)N(C)C
• InChI: InChI=1S/C18H25N3O2/c1-19(2)18(23)21-11-15(13-4-3-5-14(22)10-13)17-16(21)12-6-8-20(17)9-7-12/h3-5,10,12,15-17,22H,6-9,11H2,1-2H3/t15-,16+,17+/m0/s1
• InChIKey: QXBGNTONQJWXPH-GVDBMIGSSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(3-hydroxyphenyl)-N,N-dimethyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• IUPAC传统名: (2R,3R,6R)-3-(3-hydroxyphenyl)-N,N-dimethyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• 别名: (3R*,3aR*,7aR*)-3-(3-hydroxyphenyl)-N,N-dimethylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridine-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 9.461568
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2809377
• LogD (pH = 7.4): 0.4767261
• Log P: 0.9925864
• 摩尔折射率: 89.7586 cm^3
• 极化性: 34.71383 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.6
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 1