1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one

• ChemBase编号: 641241
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)CN(Cc1cnccc1)C)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)CN(Cc1cccnc1)C)O
• InChI: InChI=1S/C18H27N3O3/c1-20(12-14-4-3-7-19-11-14)13-17(23)21-8-5-18(6-9-21)15(22)10-16(18)24-2/h3-4,7,11,15-16,22H,5-6,8-10,12-13H2,1-2H3/t15-,16+/m1/s1
• InChIKey: DIEWMCRDQUFGAA-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• 别名: (1R*,3S*)-3-methoxy-7-[N-methyl-N-(pyridin-3-ylmethyl)glycyl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.6818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9151644
• LogD (pH = 7.4): -0.74265915
• Log P: -0.65765154
• 摩尔折射率: 91.8471 cm^3
• 极化性: 35.964977 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -1.71
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5