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

• ChemBase编号: 438318
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C18H25N3O/c1-2-19-18(22)21-12-15(13-6-4-3-5-7-13)17-16(21)14-8-10-20(17)11-9-14/h3-7,14-17H,2,8-12H2,1H3,(H,19,22)/t15-,16+,17+/m0/s1
• InChIKey: BNKSGLATVGNFAO-GVDBMIGSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.580269
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.2029084
• LogD (pH = 7.4): 0.56051683
• Log P: 1.6009806
• 摩尔折射率: 87.6296 cm^3
• 极化性: 34.111965 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.82
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2