(1S,6R)-3-methyl-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

• ChemBase编号: 416720
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: C(=O)(N1[C@H]2CC(=O)N(C[C@@H]1CC2)C)Nc1cc2c(cc1C)OCCO2
• Canonical SMILES: O=C(N1[C@H]2CC[C@@H]1CC(=O)N(C2)C)Nc1cc2OCCOc2cc1C
• InChI: InChI=1S/C18H23N3O4/c1-11-7-15-16(25-6-5-24-15)9-14(11)19-18(23)21-12-3-4-13(21)10-20(2)17(22)8-12/h7,9,12-13H,3-6,8,10H2,1-2H3,(H,19,23)/t12-,13+/m1/s1
• InChIKey: UBWSVOUBIBLKDO-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-methyl-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• IUPAC传统名: (1S,6R)-3-methyl-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• 别名: (1S*,6R*)-3-methyl-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 13.650571
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0605289
• LogD (pH = 7.4): 1.0605286
• Log P: 1.0605289
• 摩尔折射率: 92.7017 cm^3
• 极化性: 35.113235 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.73
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 1