(1S,5R)-6-(cyclobutylmethyl)-3-(7-methyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 832679
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3oc4c(c3)cccc4C)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: O=C(c1oc2c(c1)cccc2C)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C22H26N2O3/c1-14-4-2-7-16-10-19(27-20(14)16)22(26)23-12-17-8-9-18(13-23)24(21(17)25)11-15-5-3-6-15/h2,4,7,10,15,17-18H,3,5-6,8-9,11-13H2,1H3/t17-,18+/m0/s1
• InChIKey: YQFYOXDTXYXXDZ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-(7-methyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-(7-methyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(7-methyl-1-benzofuran-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8465993
• LogD (pH = 7.4): 2.8465998
• Log P: 2.8465998
• 摩尔折射率: 102.7773 cm^3
• 极化性: 40.430553 Å^3
• 极化表面积: 53.76 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: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.72
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3