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

• ChemBase编号: 647769
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(Cc1c(c(c(cn1)C)OC)C)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)Cc1ncc(c(c1C)OC)C)O
• InChI: InChI=1S/C18H28N2O3/c1-12-10-19-14(13(2)17(12)23-4)11-20-7-5-18(6-8-20)15(21)9-16(18)22-3/h10,15-16,21H,5-9,11H2,1-4H3/t15-,16+/m1/s1
• InChIKey: AICSCDLHMJSXHF-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.681841
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7237431
• LogD (pH = 7.4): 0.81053644
• Log P: 1.174599
• 摩尔折射率: 90.1703 cm^3
• 极化性: 35.272522 Å^3
• 极化表面积: 54.82 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: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -1.41
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4