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

• ChemBase编号: 404012
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)CCO
• Canonical SMILES: OCCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C18H24N2O3/c21-9-6-16(23)20-11-15(13-2-1-3-14(22)10-13)18-17(20)12-4-7-19(18)8-5-12/h1-3,10,12,15,17-18,21-22H,4-9,11H2/t15-,17+,18+/m0/s1
• InChIKey: QYKCIDREWZXKJG-CGTJXYLNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.465014
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0560372
• LogD (pH = 7.4): -0.2900364
• Log P: 0.28988475
• 摩尔折射率: 87.6901 cm^3
• 极化性: 34.202385 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 0.88
• LOG S: -1.68
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3