(2R,3R,6R)-3-(4-methylphenyl)-5-(3-methylpyridine-2-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 450900
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: N1(C(=O)c2ncccc2C)[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)c1ncccc1C
• InChI: InChI=1S/C23H27N3O/c1-15-5-7-17(8-6-15)19-14-26(23(27)20-16(2)4-3-11-24-20)21-18-9-12-25(13-10-18)22(19)21/h3-8,11,18-19,21-22H,9-10,12-14H2,1-2H3/t19-,21+,22+/m0/s1
• InChIKey: VLCUXKCQNFYBKQ-KSEOMHKRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-methylphenyl)-5-(3-methylpyridine-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-methylphenyl)-5-(3-methylpyridine-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(4-methylphenyl)-1-[(3-methylpyridin-2-yl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7764089
• LogD (pH = 7.4): 2.55053
• Log P: 3.4032373
• 摩尔折射率: 107.5316 cm^3
• 极化性: 41.313828 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 3.0
• LOG S: -4.4
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2