1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-{methyl[(4-methylphenyl)methyl]amino}ethan-1-one

• ChemBase编号: 391189
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CN(Cc3ccc(cc3)C)C)C[C@H](C1)CC2)C
• Canonical SMILES: CN(CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H29N3O3S/c1-15-4-6-16(7-5-15)10-20(2)14-19(23)22-12-17-8-9-18(22)13-21(11-17)26(3,24)25/h4-7,17-18H,8-14H2,1-3H3/t17-,18+/m0/s1
• InChIKey: RCYUKHUGHYBZEV-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-{methyl[(4-methylphenyl)methyl]amino}ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-{methyl[(4-methylphenyl)methyl]amino}ethanone
• 别名: N-methyl-N-(4-methylbenzyl)-2-[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2250485
• LogD (pH = 7.4): 0.3763462
• Log P: 0.6855957
• 摩尔折射率: 103.0858 cm^3
• 极化性: 40.78555 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 2.46
• LOG S: -4.07
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4