(1S,5R)-6-methyl-3-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 727923
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C1(=O)N([C@H]2CN(C(=O)Cc3c4c(oc3)c(c(cc4C)C)C)C[C@@H]1CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1coc2c1c(C)cc(c2C)C
• InChI: InChI=1S/C21H26N2O3/c1-12-7-13(2)19-16(11-26-20(19)14(12)3)8-18(24)23-9-15-5-6-17(10-23)22(4)21(15)25/h7,11,15,17H,5-6,8-10H2,1-4H3/t15-,17+/m0/s1
• InChIKey: YXNPVOYELURRGB-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-[(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-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): 2.7084608
• LogD (pH = 7.4): 2.708461
• Log P: 2.708461
• 摩尔折射率: 100.4906 cm^3
• 极化性: 39.365105 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.34
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2