N,N-dimethyl-2-[(1S,5R)-6-[4-(methylsulfanyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 427286
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: N1(C(=O)c2ccc(SC)cc2)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C19H27N3O2S/c1-20(2)18(23)13-21-10-14-4-7-16(12-21)22(11-14)19(24)15-5-8-17(25-3)9-6-15/h5-6,8-9,14,16H,4,7,10-13H2,1-3H3/t14-,16+/m0/s1
• InChIKey: OVTNYVIAIJWIOG-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-[4-(methylsulfanyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-[4-(methylsulfanyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-6-[4-(methylthio)benzoyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.22007455
• LogD (pH = 7.4): 1.2407628
• Log P: 1.435054
• 摩尔折射率: 103.2604 cm^3
• 极化性: 39.579845 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 1.34
• LOG S: -2.98
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4