(1R,3S)-3-[2-(dimethylamino)ethoxy]-7-[(1-ethyl-1H-pyrazol-3-yl)methyl]-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 838173
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: C12([C@@H](C[C@@H]1OCCN(C)C)O)CCN(Cc1nn(cc1)CC)CC2
• Canonical SMILES: CCn1ccc(n1)CN1CCC2(CC1)[C@H](O)C[C@@H]2OCCN(C)C
• InChI: InChI=1S/C18H32N4O2/c1-4-22-8-5-15(19-22)14-21-9-6-18(7-10-21)16(23)13-17(18)24-12-11-20(2)3/h5,8,16-17,23H,4,6-7,9-14H2,1-3H3/t16-,17+/m1/s1
• InChIKey: UTTCQWIBOSKKRC-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-[2-(dimethylamino)ethoxy]-7-[(1-ethyl-1H-pyrazol-3-yl)methyl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-[2-(dimethylamino)ethoxy]-7-[(1-ethylpyrazol-3-yl)methyl]-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-[2-(dimethylamino)ethoxy]-7-[(1-ethyl-1H-pyrazol-3-yl)methyl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.681798
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.623763
• LogD (pH = 7.4): -1.4170085
• Log P: 0.32641247
• 摩尔折射率: 107.4527 cm^3
• 极化性: 37.584126 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.87
• LOG S: 0.1
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7