1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 353178
• 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)CCc1ccncc1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C23H27N3O2/c27-19-3-1-2-18(14-19)20-15-26(21(28)5-4-16-6-10-24-11-7-16)22-17-8-12-25(13-9-17)23(20)22/h1-3,6-7,10-11,14,17,20,22-23,27H,4-5,8-9,12-13,15H2/t20-,22+,23+/m0/s1
• InChIKey: YOYJCISUFMUHDR-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-4-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-4-yl)propan-1-one
• 别名: 3-[(3R*,3aR*,7aR*)-1-(3-pyridin-4-ylpropanoyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.465032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5311319
• LogD (pH = 7.4): 1.3496937
• Log P: 1.9313123
• 摩尔折射率: 108.4545 cm^3
• 极化性: 42.27303 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