methyl N-{2-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}carbamate

• ChemBase编号: 516623
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)CNC(=O)OC)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: COC(=O)NCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C18H25N3O3/c1-24-18(23)19-9-17(22)21-12-15-7-8-16(13-21)20(11-15)10-14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3,(H,19,23)/t15-,16-/m1/s1
• InChIKey: KZRIKHXOOAQVHL-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{2-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}carbamate
• IUPAC传统名: methyl N-{2-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}carbamate
• 别名: methyl {2-[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.68661
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8472492
• LogD (pH = 7.4): -0.10644812
• Log P: 1.0727506
• 摩尔折射率: 91.1705 cm^3
• 极化性: 35.611233 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.09
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5