(1R,2S,9R)-11-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 379850
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: N12[C@H]([C@H]3CN(Cc4cc(=O)c(co4)OC)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: COc1coc(cc1=O)CN1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C18H24N2O4/c1-23-17-11-24-14(6-16(17)21)10-19-7-12-5-13(9-19)15-3-2-4-18(22)20(15)8-12/h6,11-13,15H,2-5,7-10H2,1H3/t12?,13?,15-/m0/s1
• InChIKey: BJIJPKZRFNMUGP-PIMMBPRGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,9R)-11-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1R,2S,9R)-11-[(5-methoxy-4-oxopyran-2-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (5R,11aS)-3-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4866768
• LogD (pH = 7.4): 0.049680058
• Log P: 0.2967165
• 摩尔折射率: 91.3919 cm^3
• 极化性: 34.705875 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.28
• LOG S: -3.17
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 3