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

• ChemBase编号: 841712
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: N1(C(=O)c2c(c(O)ccc2)C)[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)c1cccc(c1C)O
• InChI: InChI=1S/C24H28N2O2/c1-15-6-8-17(9-7-15)20-14-26(22-18-10-12-25(13-11-18)23(20)22)24(28)19-4-3-5-21(27)16(19)2/h3-9,18,20,22-23,27H,10-14H2,1-2H3/t20-,22+,23+/m0/s1
• InChIKey: TXWDQIHKMCSCIQ-MDNUFGMLSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]phenol
• IUPAC传统名: 2-methyl-3-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]phenol
• 别名: 2-methyl-3-{[(3R*,3aR*,7aR*)-3-(4-methylphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 9.321612
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.196996
• LogD (pH = 7.4): 2.962184
• Log P: 3.6682808
• 摩尔折射率: 112.0414 cm^3
• 极化性: 42.80744 Å^3
• 极化表面积: 43.78 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: 3.54
• LOG S: -4.39
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2