(1R,5R)-6-(cyclopropylmethyl)-3-(3,5-dimethyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 345392
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: c1(C(=O)N2C[C@@H]3N(CC4CC4)C[C@H](C2)CC3)c(c2c(o1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C22H28N2O2/c1-14-3-8-20-19(9-14)15(2)21(26-20)22(25)24-12-17-6-7-18(13-24)23(11-17)10-16-4-5-16/h3,8-9,16-18H,4-7,10-13H2,1-2H3/t17-,18-/m1/s1
• InChIKey: HEIQFFZESCZBDY-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-(3,5-dimethyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-(3,5-dimethyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[(3,5-dimethyl-1-benzofuran-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.53515905
• LogD (pH = 7.4): 2.2342007
• Log P: 3.5749886
• 摩尔折射率: 103.5443 cm^3
• 极化性: 40.681698 Å^3
• 极化表面积: 36.69 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: 3.05
• LOG S: -4.38
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3