(1R,5R)-N,N-dimethyl-6-[4-(piperidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 630315
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(C(=O)c2ccc(N3CCCCC3)cc2)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(cc1)N1CCCCC1)N(C)C
• InChI: InChI=1S/C22H32N4O2/c1-23(2)22(28)25-14-17-6-9-20(16-25)26(15-17)21(27)18-7-10-19(11-8-18)24-12-4-3-5-13-24/h7-8,10-11,17,20H,3-6,9,12-16H2,1-2H3/t17-,20+/m0/s1
• InChIKey: ZLVMZOOMBKNXGP-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[4-(piperidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[4-(piperidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[4-(1-piperidinyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9728857
• LogD (pH = 7.4): 1.9873672
• Log P: 1.9875549
• 摩尔折射率: 112.1132 cm^3
• 极化性: 42.08349 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.77
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 2