(1S,5R)-6-[(5-propylfuran-2-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 507235
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1oc(cc1)CCC
• Canonical SMILES: CCCc1ccc(o1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C21H29N3O/c1-2-4-20-8-9-21(25-20)16-24-14-18-6-7-19(24)15-23(13-18)12-17-5-3-10-22-11-17/h3,5,8-11,18-19H,2,4,6-7,12-16H2,1H3/t18-,19+/m0/s1
• InChIKey: UAEDIYPQOPIBNV-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(5-propylfuran-2-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(5-propylfuran-2-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-propyl-2-furyl)methyl]-3-(pyridin-3-ylmethyl)-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): -0.5053195
• LogD (pH = 7.4): 1.6645252
• Log P: 3.065548
• 摩尔折射率: 101.5935 cm^3
• 极化性: 39.5124 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -1.72
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 6