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

• ChemBase编号: 488388
• 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)c1cc(O)ccc1)N1CCC2CC1)C(=O)CCOC
• Canonical SMILES: COCCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C19H26N2O3/c1-24-10-7-17(23)21-12-16(14-3-2-4-15(22)11-14)19-18(21)13-5-8-20(19)9-6-13/h2-4,11,13,16,18-19,22H,5-10,12H2,1H3/t16-,18+,19+/m0/s1
• InChIKey: NQAGBEZZDKDHCY-QXAKKESOSA-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-methoxypropan-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-methoxypropan-1-one
• 别名: 3-[(3R*,3aR*,7aR*)-1-(3-methoxypropanoyl)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: 1
• LogD (pH = 5.5): -1.4129108
• LogD (pH = 7.4): 0.3530901
• Log P: 0.9330113
• 摩尔折射率: 92.4413 cm^3
• 极化性: 36.113655 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: 1.52
• LOG S: -2.33
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4