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

• ChemBase编号: 389198
• 分子式: C21H24ClN3O
• 平均质量: 369.88776
• 单一同位素质量: 369.16079008
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C21H24ClN3O/c1-15-10-17(22)6-8-20(15)21(26)25-12-16-5-7-19(25)14-24(11-16)13-18-4-2-3-9-23-18/h2-4,6,8-10,16,19H,5,7,11-14H2,1H3/t16-,19+/m0/s1
• InChIKey: MALSLJVWRRNEJM-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8780485
• LogD (pH = 7.4): 3.2464716
• Log P: 3.3941827
• 摩尔折射率: 104.5808 cm^3
• 极化性: 40.285427 Å^3
• 极化表面积: 36.44 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: 2.36
• LOG S: -2.61
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3