(1s,4s)-4-[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]cyclohexan-1-ol

• ChemBase编号: 540421
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(OC)cccc1)N1CCC2CC1)C(=O)[C@@H]1CC[C@@H](CC1)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)[C@@H]1CC[C@@H](CC1)O
• InChI: InChI=1S/C23H32N2O3/c1-28-20-5-3-2-4-18(20)19-14-25(23(27)16-6-8-17(26)9-7-16)21-15-10-12-24(13-11-15)22(19)21/h2-5,15-17,19,21-22,26H,6-14H2,1H3/t16-,17+,19-,21+,22+/m0/s1
• InChIKey: PKTQFPPHXQPTIX-DSMZAQLRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.15645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5231694
• LogD (pH = 7.4): 1.2384522
• Log P: 1.9231546
• 摩尔折射率: 108.6425 cm^3
• 极化性: 42.74824 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.15
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3