(1S,5R)-3-cyclobutanecarbonyl-N-[(2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 712521
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C(=O)NCc3c(C)cccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)NCc1ccccc1C
• InChI: InChI=1S/C21H29N3O2/c1-15-5-2-3-6-18(15)11-22-21(26)24-13-16-9-10-19(24)14-23(12-16)20(25)17-7-4-8-17/h2-3,5-6,16-17,19H,4,7-14H2,1H3,(H,22,26)/t16-,19+/m0/s1
• InChIKey: XDQAYQUPMBOMSI-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-N-[(2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-N-[(2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-N-(2-methylbenzyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.315504
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4135523
• LogD (pH = 7.4): 2.4135537
• Log P: 2.4135537
• 摩尔折射率: 101.6294 cm^3
• 极化性: 39.23872 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.13
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3