3-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-(propan-2-yl)propanamide

• ChemBase编号: 817344
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]2N(C[C@H](C1)CC2)CCC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)CCN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C22H33N3O/c1-16(2)23-22(26)9-10-24-13-17-7-8-20(24)15-25(14-17)21-11-18-5-3-4-6-19(18)12-21/h3-6,16-17,20-21H,7-15H2,1-2H3,(H,23,26)/t17-,20-/m1/s1
• InChIKey: NXOMYCAMIYVQFX-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-(propan-2-yl)propanamide
• IUPAC传统名: 3-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-isopropylpropanamide
• 别名: 3-[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]-N-isopropylpropanamide

理论计算性质

JChem

• Acid pKa: 16.027462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9413512
• LogD (pH = 7.4): -0.1422567
• Log P: 2.6252775
• 摩尔折射率: 106.8773 cm^3
• 极化性: 41.72772 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.18
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5