(2R,3R,6R)-5-[(1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 733172
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: N1(C(=O)[C@H]2[C@H]3[C@@H]2CNC3)[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)[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C22H29N3O/c1-13-2-4-14(5-3-13)18-12-25(22(26)19-16-10-23-11-17(16)19)20-15-6-8-24(9-7-15)21(18)20/h2-5,15-21,23H,6-12H2,1H3/t16-,17+,18-,19+,20+,21+/m0/s1
• InChIKey: OLWLCNAAINHYEH-HQZYFCCVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-[(1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-[(1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylcarbonyl]-3-(4-methylphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.688179
• LogD (pH = 7.4): -2.755886
• Log P: 1.3481239
• 摩尔折射率: 102.7194 cm^3
• 极化性: 40.339203 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: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.64
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2