2-(3-chloro-4-hydroxyphenyl)-1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]ethan-1-one

• ChemBase编号: 475266
• 分子式: C16H21ClN2O2
• 平均质量: 308.80314
• 单一同位素质量: 308.1291556
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C16H21ClN2O2/c1-18-12-3-4-13(18)10-19(7-6-12)16(21)9-11-2-5-15(20)14(17)8-11/h2,5,8,12-13,20H,3-4,6-7,9-10H2,1H3/t12-,13+/m0/s1
• InChIKey: XPBZEKQEAAIDPS-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]ethanone
• 别名: 2-chloro-4-{2-[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 7.866906
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0987718
• LogD (pH = 7.4): 0.46928576
• Log P: 0.8032763
• 摩尔折射率: 83.5638 cm^3
• 极化性: 32.517735 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.55
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2