(1S,6R)-3-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 845260
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)C[C@@H]2N[C@H](C1)CC2)CC(=O)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1ccccc1)CN1C[C@@H]2CC[C@H](CC1=O)N2
• InChI: InChI=1S/C21H29N3O3/c25-20-12-17-6-7-18(22-17)13-24(20)14-21(26)23-10-8-19(9-11-23)27-15-16-4-2-1-3-5-16/h1-5,17-19,22H,6-15H2/t17-,18+/m1/s1
• InChIKey: KVCDOSAMWPIEJE-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 19.474943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8892481
• LogD (pH = 7.4): -2.0686157
• Log P: 0.32038578
• 摩尔折射率: 102.7937 cm^3
• 极化性: 40.401627 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: 1.69
• LOG S: -3.35
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5