(1R,3S)-7-{[6-(dimethylamino)pyridin-3-yl]methyl}-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 511943
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: C12([C@@H](C[C@@H]1OCCO)O)CCN(Cc1cnc(N(C)C)cc1)CC2
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)Cc1ccc(nc1)N(C)C)O
• InChI: InChI=1S/C18H29N3O3/c1-20(2)17-4-3-14(12-19-17)13-21-7-5-18(6-8-21)15(23)11-16(18)24-10-9-22/h3-4,12,15-16,22-23H,5-11,13H2,1-2H3/t15-,16+/m1/s1
• InChIKey: HXEPUDVLZRDHKM-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-7-{[6-(dimethylamino)pyridin-3-yl]methyl}-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-7-{[6-(dimethylamino)pyridin-3-yl]methyl}-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-7-{[6-(dimethylamino)-3-pyridinyl]methyl}-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.546944
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5124884
• LogD (pH = 7.4): -0.721201
• Log P: 0.236355
• 摩尔折射率: 95.1813 cm^3
• 极化性: 36.512863 Å^3
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.2
• LOG S: -0.47
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 6