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

• ChemBase编号: 330895
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: C1(=O)N([C@H]2CN(C(=O)Cc3c4c(oc3)cc(c(c4)Cl)C)C[C@@H]1CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1coc2c1cc(Cl)c(c2)C
• InChI: InChI=1S/C19H21ClN2O3/c1-11-5-17-15(7-16(11)20)13(10-25-17)6-18(23)22-8-12-3-4-14(9-22)21(2)19(12)24/h5,7,10,12,14H,3-4,6,8-9H2,1-2H3/t12-,14+/m0/s1
• InChIKey: OSVIODPSGMTNND-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]-6-methyl-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): 2.2856627
• LogD (pH = 7.4): 2.285663
• Log P: 2.285663
• 摩尔折射率: 95.213 cm^3
• 极化性: 37.71738 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: 2.66
• LOG S: -4.1
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2