(1R,5R)-6-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 789073
• 分子式: C14H22N6O2S2
• 平均质量: 370.49348
• 单一同位素质量: 370.12456597
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)CSc3sc(nn3)N)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)CSc1nnc(s1)N
• InChI: InChI=1S/C14H22N6O2S2/c1-18(2)14(22)19-5-9-3-4-10(7-19)20(6-9)11(21)8-23-13-17-16-12(15)24-13/h9-10H,3-8H2,1-2H3,(H2,15,16)/t9-,10+/m0/s1
• InChIKey: HOQHYMHIMWSIJV-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-{[(5-amino-1,3,4-thiadiazol-2-yl)thio]acetyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.450415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.51895344
• LogD (pH = 7.4): -0.51895136
• Log P: -0.5189513
• 摩尔折射率: 96.2557 cm^3
• 极化性: 35.791664 Å^3
• 极化表面积: 95.66 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: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.83
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 3