(1S,5R)-3-[(dimethylcarbamoyl)methyl]-N-[4-(propan-2-yl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 443775
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)Nc2ccc(cc2)C(C)C)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H32N4O2/c1-15(2)17-6-8-18(9-7-17)22-21(27)25-12-16-5-10-19(25)13-24(11-16)14-20(26)23(3)4/h6-9,15-16,19H,5,10-14H2,1-4H3,(H,22,27)/t16-,19+/m0/s1
• InChIKey: CEGPUTVZYRFHRN-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethylcarbamoyl)methyl]-N-[4-(propan-2-yl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-3-[(dimethylcarbamoyl)methyl]-N-(4-isopropylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-3-[2-(dimethylamino)-2-oxoethyl]-N-(4-isopropylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.696546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.32902327
• LogD (pH = 7.4): 1.8614852
• Log P: 2.1053705
• 摩尔折射率: 109.1536 cm^3
• 极化性: 41.48177 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.87
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4