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

• ChemBase编号: 594387
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CCO
• Canonical SMILES: OCCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C19H26N2O3/c1-24-15-4-2-13(3-5-15)16-12-21(17(23)8-11-22)18-14-6-9-20(10-7-14)19(16)18/h2-5,14,16,18-19,22H,6-12H2,1H3/t16-,18+,19+/m0/s1
• InChIKey: FRIQYQMHKDNJOG-QXAKKESOSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-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-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• 别名: 3-[(3R*,3aR*,7aR*)-3-(4-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-3-oxopropan-1-ol

理论计算性质

JChem

• Acid pKa: 15.771102
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.091358
• LogD (pH = 7.4): -0.3190218
• Log P: 0.61613566
• 摩尔折射率: 92.1724 cm^3
• 极化性: 36.112766 Å^3
• 极化表面积: 53.01 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: 1.53
• LOG S: -2.92
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4