(1S,6R)-9-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 527665
• 分子式: C20H23N3O5
• 平均质量: 385.41372
• 单一同位素质量: 385.16377085
• SMILES: n1c(CN2[C@H]3CC(=O)NC[C@@H]2CC3)c(oc1c1cc2c(c(c1)OC)OCO2)C
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nc(c(o1)C)CN1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C20H23N3O5/c1-11-15(9-23-13-3-4-14(23)8-21-18(24)7-13)22-20(28-11)12-5-16(25-2)19-17(6-12)26-10-27-19/h5-6,13-14H,3-4,7-10H2,1-2H3,(H,21,24)/t13-,14+/m1/s1
• InChIKey: UVHBXTKKICELTI-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 13.843357
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.350495
• LogD (pH = 7.4): 0.41326714
• Log P: 1.1134357
• 摩尔折射率: 109.6846 cm^3
• 极化性: 39.384556 Å^3
• 极化表面积: 86.06 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: 7
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.82
• 极化表面积: 86.06 Å^2
• 可自由旋转的化学键: 4