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

• ChemBase编号: 526093
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)c1cc(cnc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cncc(c1)C
• InChI: InChI=1S/C23H27N3O/c1-15-3-5-17(6-4-15)20-14-26(23(27)19-11-16(2)12-24-13-19)21-18-7-9-25(10-8-18)22(20)21/h3-6,11-13,18,20-22H,7-10,14H2,1-2H3/t20-,21+,22+/m0/s1
• InChIKey: ZFAYODWHKZLBGR-BHDDXSALSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-methylphenyl)-5-(5-methylpyridine-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-methylphenyl)-5-(5-methylpyridine-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(4-methylphenyl)-1-[(5-methylpyridin-3-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): 0.34242913
• LogD (pH = 7.4): 2.1247618
• Log P: 3.017387
• 摩尔折射率: 107.9036 cm^3
• 极化性: 41.308018 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: 2.72
• LOG S: -4.16
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2