2-[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 643264
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1([C@H]2CN(CC(=O)N3CCOCC3)C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1CCOCC1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C20H29N3O2/c24-20(22-8-10-25-11-9-22)16-21-12-18-6-7-19(15-21)23(14-18)13-17-4-2-1-3-5-17/h1-5,18-19H,6-16H2/t18-,19+/m0/s1
• InChIKey: AZHGGSYFCPUNIE-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1-(morpholin-4-yl)ethanone
• 别名: (1S*,5R*)-6-benzyl-3-(2-morpholin-4-yl-2-oxoethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0177863
• LogD (pH = 7.4): -0.36292747
• Log P: 1.2317407
• 摩尔折射率: 99.2469 cm^3
• 极化性: 38.875694 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.29
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4