1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-3-(thiophen-3-yl)propan-1-one

• ChemBase编号: 831047
• 分子式: C17H25NO3S
• 平均质量: 323.4503
• 单一同位素质量: 323.15551467
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(C(=O)CCc1cscc1)CC2
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)CCc1cscc1)O
• InChI: InChI=1S/C17H25NO3S/c1-16(21-2)11-14(19)17(16)6-8-18(9-7-17)15(20)4-3-13-5-10-22-12-13/h5,10,12,14,19H,3-4,6-9,11H2,1-2H3/t14-,16+/m1/s1
• InChIKey: LKXCXBBYYASEQG-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-3-(thiophen-3-yl)propan-1-one
• IUPAC传统名: 1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-3-(thiophen-3-yl)propan-1-one
• 别名: (1R*,3S*)-3-methoxy-3-methyl-7-[3-(3-thienyl)propanoyl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.664699
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2839762
• LogD (pH = 7.4): 1.2839763
• Log P: 1.2839764
• 摩尔折射率: 87.0293 cm^3
• 极化性: 34.00433 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.22
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4