1-[(1S,3R)-1-[2-(dimethylamino)ethoxy]-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase编号: 427285
• 分子式: C18H29N3O4
• 平均质量: 351.44056
• 单一同位素质量: 351.21580642
• SMILES: C12([C@@H](C[C@@H]1OCCN(C)C)O)CCN(C(=O)Cc1onc(c1)C)CC2
• Canonical SMILES: CN(CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)Cc1onc(c1)C)O)C
• InChI: InChI=1S/C18H29N3O4/c1-13-10-14(25-19-13)11-17(23)21-6-4-18(5-7-21)15(22)12-16(18)24-9-8-20(2)3/h10,15-16,22H,4-9,11-12H2,1-3H3/t15-,16+/m1/s1
• InChIKey: DDIOVEDFUFCGOC-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,3R)-1-[2-(dimethylamino)ethoxy]-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,3R)-1-[2-(dimethylamino)ethoxy]-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: (1R*,3S*)-3-[2-(dimethylamino)ethoxy]-7-[(3-methylisoxazol-5-yl)acetyl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.681757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9160695
• LogD (pH = 7.4): -2.2660234
• Log P: -0.7870497
• 摩尔折射率: 94.6144 cm^3
• 极化性: 36.490646 Å^3
• 极化表面积: 79.04 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: 6
• 质子供体: 1
• Log P: -1.15
• LOG S: -2.09
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 6