(1R,5R)-6-[3-(carbamoylmethoxy)benzoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 747902
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: N1(C(=O)c2cc(OCC(=O)N)ccc2)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: NC(=O)COc1cccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C19H26N4O4/c1-21(2)19(26)22-9-13-6-7-15(11-22)23(10-13)18(25)14-4-3-5-16(8-14)27-12-17(20)24/h3-5,8,13,15H,6-7,9-12H2,1-2H3,(H2,20,24)/t13-,15+/m0/s1
• InChIKey: SLSSPPFXBGWYMW-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[3-(carbamoylmethoxy)benzoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[3-(carbamoylmethoxy)benzoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[3-(2-amino-2-oxoethoxy)benzoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.028739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45748627
• LogD (pH = 7.4): -0.45748568
• Log P: -0.45748568
• 摩尔折射率: 99.9126 cm^3
• 极化性: 38.09444 Å^3
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.4
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 4