(1R,3S)-7-[(dimethyl-4H-1,2,4-triazol-3-yl)methyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 658517
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: c1(n(c(nn1)C)C)CN1CCC2([C@@H](C[C@@H]2OC)O)CC1
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)Cc1nnc(n1C)C)O
• InChI: InChI=1S/C14H24N4O2/c1-10-15-16-13(17(10)2)9-18-6-4-14(5-7-18)11(19)8-12(14)20-3/h11-12,19H,4-9H2,1-3H3/t11-,12+/m1/s1
• InChIKey: VVRLVPPXDUQNDP-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.681841
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6232777
• LogD (pH = 7.4): -1.3347366
• Log P: -1.2173864
• 摩尔折射率: 78.1392 cm^3
• 极化性: 29.607588 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.54
• LOG S: 0.22
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3