(1S,4S)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(4-methoxy-2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 337099
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1cc2c(OCCO2)cc1)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)N1[C@H]2C[C@@H](C1=O)N(C2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H24N2O4/c1-14-9-17(26-2)4-5-18(14)24-16-11-19(22(24)25)23(13-16)12-15-3-6-20-21(10-15)28-8-7-27-20/h3-6,9-10,16,19H,7-8,11-13H2,1-2H3/t16-,19-/m0/s1
• InChIKey: XPXPMLWXMMGMIR-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(4-methoxy-2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(4-methoxy-2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(4-methoxy-2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.398088
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9646124
• LogD (pH = 7.4): 2.5332603
• Log P: 2.5485096
• 摩尔折射率: 104.8832 cm^3
• 极化性: 40.826553 Å^3
• 极化表面积: 51.24 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: 0
• Log P: 4.11
• LOG S: -1.88
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3