{2-[(1R,5S,8S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octane-3-carbonyl]pyridin-4-yl}methanol

• ChemBase编号: 852803
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: N1(C(=O)c2nccc(c2)CO)C[C@@H]2[C@@H]([C@H](C1)CC2)N(C)C
• Canonical SMILES: OCc1ccnc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)[C@@H]2N(C)C
• InChI: InChI=1S/C16H23N3O2/c1-18(2)15-12-3-4-13(15)9-19(8-12)16(21)14-7-11(10-20)5-6-17-14/h5-7,12-13,15,20H,3-4,8-10H2,1-2H3/t12-,13+,15+
• InChIKey: DXOMYRYPIGEFQF-NHAGDIPZSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(1R,5S,8S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octane-3-carbonyl]pyridin-4-yl}methanol
• IUPAC传统名: {2-[(1R,5S,8S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octane-3-carbonyl]pyridin-4-yl}methanol
• 别名: (2-{[(8-syn)-8-(dimethylamino)-3-azabicyclo[3.2.1]oct-3-yl]carbonyl}pyridin-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.633664
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.269595
• LogD (pH = 7.4): -2.3911278
• Log P: 0.19379371
• 摩尔折射率: 81.6985 cm^3
• 极化性: 31.370266 Å^3
• 极化表面积: 56.67 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: 1
• Log P: -0.88
• LOG S: -1.87
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3