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

• ChemBase编号: 430746
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(C(=O)c2c3oc(cc3ccc2)C)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: Cc1oc2c(c1)cccc2C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C22H28N2O2/c1-15-10-18-6-3-7-20(21(18)26-15)22(25)24-13-17-8-9-19(14-24)23(12-17)11-16-4-2-5-16/h3,6-7,10,16-17,19H,2,4-5,8-9,11-14H2,1H3/t17-,19-/m1/s1
• InChIKey: NELOGVPMQGCQMT-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-(2-methyl-1-benzofuran-7-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-(2-methyl-1-benzofuran-7-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-[(2-methyl-1-benzofuran-7-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): -0.06525082
• LogD (pH = 7.4): 1.3391014
• Log P: 3.2722747
• 摩尔折射率: 103.3351 cm^3
• 极化性: 40.756878 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: 3.52
• LOG S: -4.78
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3