4-{3-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 348907
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: S1(=O)(=O)CCN(c2cc(C(=O)N3C[C@@H]4N(C[C@H](C3)CC4)C)ccc2)CC1
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccc(c1)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C19H27N3O3S/c1-20-12-15-5-6-18(20)14-22(13-15)19(23)16-3-2-4-17(11-16)21-7-9-26(24,25)10-8-21/h2-4,11,15,18H,5-10,12-14H2,1H3/t15-,18-/m1/s1
• InChIKey: RUIHUMXGPUXOPZ-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-{3-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}-1λ^6-thiomorpholine-1,1-dione
• 别名: (1R*,5R*)-3-[3-(1,1-dioxido-4-thiomorpholinyl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3387334
• LogD (pH = 7.4): -0.57421225
• Log P: 0.45684463
• 摩尔折射率: 102.8317 cm^3
• 极化性: 39.93008 Å^3
• 极化表面积: 60.93 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: 4
• 质子供体: 0
• Log P: -0.82
• LOG S: -2.56
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2