4-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1λ6-thiane-1,1-dione

• ChemBase编号: 359166
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: N1(C(=O)C2CCS(=O)(=O)CC2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C19H27N3O3S/c23-19(16-6-9-26(24,25)10-7-16)22-12-15-4-5-18(22)14-21(11-15)13-17-3-1-2-8-20-17/h1-3,8,15-16,18H,4-7,9-14H2/t15-,18+/m0/s1
• InChIKey: ZTKBWRKVEDOEGF-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1λ^6-thiane-1,1-dione
• 别名: (1S*,5R*)-6-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-3-(pyridin-2-ylmethyl)-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): -0.816197
• LogD (pH = 7.4): -0.29084742
• Log P: -0.27759483
• 摩尔折射率: 100.1695 cm^3
• 极化性: 39.94963 Å^3
• 极化表面积: 70.58 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: 5
• 质子供体: 0
• Log P: -0.36
• LOG S: -1.66
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3