3-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-(propan-2-yl)propanamide

• ChemBase编号: 380539
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)CCC(=O)NC(C)C
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)CCC(=O)NC(C)C
• InChI: InChI=1S/C21H33N3O2/c1-16(2)22-21(25)10-11-24-14-18-4-7-19(24)15-23(13-18)12-17-5-8-20(26-3)9-6-17/h5-6,8-9,16,18-19H,4,7,10-15H2,1-3H3,(H,22,25)/t18-,19+/m0/s1
• InChIKey: WAUXZFJROHCAIB-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-(propan-2-yl)propanamide
• IUPAC传统名: N-isopropyl-3-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propanamide
• 别名: N-isopropyl-3-[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.938087
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.415235
• LogD (pH = 7.4): 0.79540974
• Log P: 2.0792894
• 摩尔折射率: 105.6057 cm^3
• 极化性: 41.432983 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.46
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7