(1S,5R)-3-(3-chloro-4-hydroxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 718117
• 分子式: C17H21ClN2O3
• 平均质量: 336.81324
• 单一同位素质量: 336.12407022
• SMILES: N1(C(=O)c2cc(c(cc2)O)Cl)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C17H21ClN2O3/c1-2-7-20-13-5-3-12(17(20)23)9-19(10-13)16(22)11-4-6-15(21)14(18)8-11/h4,6,8,12-13,21H,2-3,5,7,9-10H2,1H3/t12-,13+/m0/s1
• InChIKey: RSDIHILGNPDXIG-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.9541054
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1938303
• LogD (pH = 7.4): 1.6389389
• Log P: 2.2087176
• 摩尔折射率: 88.5328 cm^3
• 极化性: 33.87314 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.44
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3