3-[4-(dimethylamino)phenyl]-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one

• ChemBase编号: 618543
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)CCc1ccc(N(C)C)cc1)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)CCc1ccc(cc1)N(C)C)O
• InChI: InChI=1S/C20H30N2O3/c1-21(2)16-7-4-15(5-8-16)6-9-19(24)22-12-10-20(11-13-22)17(23)14-18(20)25-3/h4-5,7-8,17-18,23H,6,9-14H2,1-3H3/t17-,18+/m1/s1
• InChIKey: IDKKRMNQNNLTJJ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(dimethylamino)phenyl]-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one
• IUPAC传统名: 3-[4-(dimethylamino)phenyl]-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one
• 别名: (1R*,3S*)-7-{3-[4-(dimethylamino)phenyl]propanoyl}-3-methoxy-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.6818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2291515
• LogD (pH = 7.4): 1.3295586
• Log P: 1.3310016
• 摩尔折射率: 99.7139 cm^3
• 极化性: 38.311684 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.29
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5