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

• ChemBase编号: 537179
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)CN2C(=O)CCCC2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)CN1CCCCC1=O
• InChI: InChI=1S/C21H29N3O2/c25-20-8-4-5-11-22(20)16-21(26)24-14-18-9-10-19(15-24)23(13-18)12-17-6-2-1-3-7-17/h1-3,6-7,18-19H,4-5,8-16H2/t18-,19-/m1/s1
• InChIKey: TTWVOCHWAXICHW-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.460417
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5712929
• LogD (pH = 7.4): 0.1695086
• Log P: 1.3487071
• 摩尔折射率: 101.9399 cm^3
• 极化性: 39.705658 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.0
• LOG S: -3.5
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4