(1S,5R)-3-(4-chloro-3-methylbenzoyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 347090
• 分子式: C21H22ClN3O2
• 平均质量: 383.87128
• 单一同位素质量: 383.14005464
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc(c(cc3)Cl)C)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C(c1ccc(c(c1)C)Cl)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C21H22ClN3O2/c1-14-10-15(6-8-19(14)22)20(26)24-11-16-5-7-18(13-24)25(21(16)27)12-17-4-2-3-9-23-17/h2-4,6,8-10,16,18H,5,7,11-13H2,1H3/t16-,18+/m0/s1
• InChIKey: AOZUNBLUSMQKCB-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7169738
• LogD (pH = 7.4): 2.7344193
• Log P: 2.7346466
• 摩尔折射率: 104.254 cm^3
• 极化性: 39.984634 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.58
• LOG S: -2.05
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3