2-(4-chloro-2-{[(1R,5R)-3-(dimethylcarbamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 606584
• 分子式: C19H26ClN3O4
• 平均质量: 395.88044
• 单一同位素质量: 395.16118401
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(Cc3c(OCC(=O)O)ccc(c3)Cl)C[C@H](C1)CC2
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)Cl
• InChI: InChI=1S/C19H26ClN3O4/c1-21(2)19(26)23-9-13-3-5-16(11-23)22(8-13)10-14-7-15(20)4-6-17(14)27-12-18(24)25/h4,6-7,13,16H,3,5,8-12H2,1-2H3,(H,24,25)/t13-,16-/m1/s1
• InChIKey: KPINWNSUAQWJHK-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-{[(1R,5R)-3-(dimethylcarbamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 4-chloro-2-{[(1R,5R)-3-(dimethylcarbamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxyacetic acid
• 别名: [4-chloro-2-({(1R*,5R*)-3-[(dimethylamino)carbonyl]-3,6-diazabicyclo[3.2.2]non-6-yl}methyl)phenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.3192377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1058307
• LogD (pH = 7.4): -1.4731319
• Log P: -1.1042849
• 摩尔折射率: 102.5661 cm^3
• 极化性: 39.79812 Å^3
• 极化表面积: 73.32 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: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.95
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5