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

• ChemBase编号: 519117
• 分子式: C15H24N6O2S
• 平均质量: 352.45506
• 单一同位素质量: 352.16814504
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)CSc3nc(n[nH]3)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C15H24N6O2S/c1-10-16-14(18-17-10)24-9-13(22)21-7-11-4-5-12(21)8-20(6-11)15(23)19(2)3/h11-12H,4-9H2,1-3H3,(H,16,17,18)/t11-,12+/m0/s1
• InChIKey: VDTSCIWOEYJMIX-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.308697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26226574
• LogD (pH = 7.4): 0.21390523
• Log P: 0.26293418
• 摩尔折射率: 94.2367 cm^3
• 极化性: 35.36269 Å^3
• 极化表面积: 85.43 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: 0.77
• LOG S: -2.43
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 3