(1R,3S)-7-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 343051
• 分子式: C16H26N2O2S
• 平均质量: 310.45484
• 单一同位素质量: 310.17149908
• SMILES: c1(sc(nc1CC)C)CN1CCC2([C@@H](C[C@@H]2OC)O)CC1
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)Cc1sc(nc1CC)C)O
• InChI: InChI=1S/C16H26N2O2S/c1-4-12-13(21-11(2)17-12)10-18-7-5-16(6-8-18)14(19)9-15(16)20-3/h14-15,19H,4-10H2,1-3H3/t14-,15+/m1/s1
• InChIKey: VHUQCPDPPJNBGA-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-7-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-7-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-7-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.681842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8479947
• LogD (pH = 7.4): -0.14706883
• Log P: 1.187831
• 摩尔折射率: 84.9554 cm^3
• 极化性: 33.269447 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -1.48
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4