4-{[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzamide

• ChemBase编号: 651926
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccc(C(=O)N)cc1
• Canonical SMILES: NC(=O)c1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H29N3O/c25-24(28)19-8-5-17(6-9-19)13-26-14-18-7-10-22(26)16-27(15-18)23-11-20-3-1-2-4-21(20)12-23/h1-6,8-9,18,22-23H,7,10-16H2,(H2,25,28)/t18-,22-/m1/s1
• InChIKey: MTZMJCCJTBEKKA-XMSQKQJNSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzamide
• IUPAC传统名: 4-{[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzamide
• 别名: 4-{[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.487334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20463029
• LogD (pH = 7.4): 0.6355195
• Log P: 3.2952785
• 摩尔折射率: 113.898 cm^3
• 极化性: 43.740215 Å^3
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.4
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 4