1-ethyl-4-{[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 589780
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)Cc1cn(c(c1)C#N)CC
• Canonical SMILES: N#Cc1cc(cn1CC)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C23H28N4O/c1-2-25-13-16(10-19(25)12-24)14-27-15-21(18-4-3-5-20(28)11-18)23-22(27)17-6-8-26(23)9-7-17/h3-5,10-11,13,17,21-23,28H,2,6-9,14-15H2,1H3/t21-,22+,23+/m0/s1
• InChIKey: MUMVDUVJJJTRAZ-YTFSRNRJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.178952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6064668
• LogD (pH = 7.4): 0.81363875
• Log P: 2.5433543
• 摩尔折射率: 111.6331 cm^3
• 极化性: 42.877502 Å^3
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.35
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4