N-methyl-4-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-thiazol-2-amine

• ChemBase编号: 411820
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C2CCOCC2)nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C17H26N4O2S/c1-18-17-19-15(11-24-17)16(22)21-9-12-2-3-14(21)10-20(8-12)13-4-6-23-7-5-13/h11-14H,2-10H2,1H3,(H,18,19)/t12-,14+/m0/s1
• InChIKey: HDLUWFZEBXEFHW-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-thiazol-2-amine
• IUPAC传统名: N-methyl-4-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-thiazol-2-amine
• 别名: N-methyl-4-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• 摩尔折射率: 95.7803 cm^3
• 极化性: 36.102406 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 16.20741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.404681
• LogD (pH = 7.4): -0.8703144
• Log P: 0.8513013

Provided by Chembridge

• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.91