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

• ChemBase编号: 699611
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: N1(C(=O)c2cc3c(OCC3)cc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccc2c(c1)CCO2)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C20H26N2O2/c23-20(17-4-6-19-16(9-17)7-8-24-19)22-12-15-3-5-18(13-22)21(11-15)10-14-1-2-14/h4,6,9,14-15,18H,1-3,5,7-8,10-13H2/t15-,18-/m1/s1
• InChIKey: VEODJMJLYJSSTQ-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.88239294
• LogD (pH = 7.4): 0.6779862
• Log P: 2.3512385
• 摩尔折射率: 94.5161 cm^3
• 极化性: 36.306908 Å^3
• 极化表面积: 32.78 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: 2.57
• LOG S: -3.77
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3