(1S,5R)-3-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 352825
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(=O)c(co1)OC)Cc1ncccc1
• Canonical SMILES: COc1coc(cc1=O)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C20H23N3O4/c1-26-19-13-27-17(8-18(19)24)12-22-9-14-5-6-16(11-22)23(20(14)25)10-15-4-2-3-7-21-15/h2-4,7-8,13-14,16H,5-6,9-12H2,1H3/t14-,16+/m0/s1
• InChIKey: KYYRUBUJAOCWDV-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(5-methoxy-4-oxopyran-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.0012710601
• LogD (pH = 7.4): 0.64789325
• Log P: 0.6670342
• 摩尔折射率: 101.2219 cm^3
• 极化性: 38.596176 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.34
• LOG S: -2.19
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5