(1S,5R)-3-[2-(3-chloro-4-hydroxyphenyl)acetyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 703366
• 分子式: C18H23ClN2O4
• 平均质量: 366.83922
• 单一同位素质量: 366.13463491
• SMILES: C1(=O)N([C@H]2CN(C(=O)Cc3cc(c(cc3)O)Cl)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C18H23ClN2O4/c1-25-7-6-21-14-4-3-13(18(21)24)10-20(11-14)17(23)9-12-2-5-16(22)15(19)8-12/h2,5,8,13-14,22H,3-4,6-7,9-11H2,1H3/t13-,14+/m0/s1
• InChIKey: ZMPNKMKJTLAJHD-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(3-chloro-4-hydroxyphenyl)acetyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(3-chloro-4-hydroxyphenyl)acetyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3-chloro-4-hydroxyphenyl)acetyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 7.9332547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2609894
• LogD (pH = 7.4): 1.1518818
• Log P: 1.2625772
• 摩尔折射率: 94.3551 cm^3
• 极化性: 36.63901 Å^3
• 极化表面积: 70.08 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: 0.98
• LOG S: -2.13
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5