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

• ChemBase编号: 622398
• 分子式: C23H26F2N2
• 平均质量: 368.4627464
• 单一同位素质量: 368.20640528
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)Cc1c(cc(cc1)F)F
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C23H26F2N2/c1-15-2-4-16(5-3-15)20-14-27(13-18-6-7-19(24)12-21(18)25)22-17-8-10-26(11-9-17)23(20)22/h2-7,12,17,20,22-23H,8-11,13-14H2,1H3/t20-,22+,23+/m0/s1
• InChIKey: BZRPZRIDXZHJQZ-MDNUFGMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1189135
• LogD (pH = 7.4): 2.6738265
• Log P: 4.6504464
• 摩尔折射率: 105.123 cm^3
• 极化性: 40.184566 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.28
• LOG S: -4.53
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3