(1S,5R)-3-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 351587
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: C1(=O)N([C@H]2CN(Cc3c(c(ncc3CO)C)O)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1c(CO)cnc(c1O)C
• InChI: InChI=1S/C18H27N3O4/c1-12-17(23)16(14(11-22)7-19-12)10-20-8-13-3-4-15(9-20)21(18(13)24)5-6-25-2/h7,13,15,22-23H,3-6,8-11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: HXDLOBNBZYIFFN-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 8.203392
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5924368
• LogD (pH = 7.4): -1.9207551
• Log P: -1.4128648
• 摩尔折射率: 94.4203 cm^3
• 极化性: 36.51445 Å^3
• 极化表面积: 86.13 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: 2
• Log P: -0.55
• LOG S: -2.59
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 6