1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(pyridin-2-yl)propan-1-one

• ChemBase编号: 689418
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)CCc1ncccc1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCc1ccccn1
• InChI: InChI=1S/C23H27N3O2/c27-19-6-3-4-17(14-19)20-15-26(21(28)8-7-18-5-1-2-11-24-18)22-16-9-12-25(13-10-16)23(20)22/h1-6,11,14,16,20,22-23,27H,7-10,12-13,15H2/t20-,22+,23+/m0/s1
• InChIKey: UBADUIQXCBFBSR-MDNUFGMLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(pyridin-2-yl)propan-1-one
• IUPAC传统名: 1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(pyridin-2-yl)propan-1-one
• 别名: 3-[(3R*,3aR*,7aR*)-1-(3-pyridin-2-ylpropanoyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.46502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5868097
• LogD (pH = 7.4): 1.2247354
• Log P: 1.8052566
• 摩尔折射率: 108.0307 cm^3
• 极化性: 42.273666 Å^3
• 极化表面积: 56.67 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: 2.24
• LOG S: -1.99
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4