2-[(1S,3R)-1-[2-(dimethylamino)ethoxy]-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 445846
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CCC2([C@@H](C[C@@H]2OCCN(C)C)O)CC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCC2(CC1)[C@H](O)C[C@@H]2OCCN(C)C)C
• InChI: InChI=1S/C20H30N4O2/c1-14-11-15(2)22-19(16(14)13-21)24-7-5-20(6-8-24)17(25)12-18(20)26-10-9-23(3)4/h11,17-18,25H,5-10,12H2,1-4H3/t17-,18+/m1/s1
• InChIKey: YNYLRQSFLBGQQX-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,3R)-1-[2-(dimethylamino)ethoxy]-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[(1S,3R)-1-[2-(dimethylamino)ethoxy]-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-{(1S*,3R*)-1-[2-(dimethylamino)ethoxy]-3-hydroxy-7-azaspiro[3.5]non-7-yl}-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.681759
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6705183
• LogD (pH = 7.4): 0.025006395
• Log P: 1.5045925
• 摩尔折射率: 103.7197 cm^3
• 极化性: 39.413147 Å^3
• 极化表面积: 72.62 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: 0.8
• LOG S: -1.75
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 5