N-methyl-4-{[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1,3-thiazol-2-amine

• ChemBase编号: 328898
• 分子式: C18H25N5S
• 平均质量: 343.4896
• 单一同位素质量: 343.18306683
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)Cc1nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C18H25N5S/c1-19-18-21-16(13-24-18)11-23-9-14-5-6-17(23)12-22(8-14)10-15-4-2-3-7-20-15/h2-4,7,13-14,17H,5-6,8-12H2,1H3,(H,19,21)/t14-,17+/m0/s1
• InChIKey: HKOXRPJAPWLUAS-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1,3-thiazol-2-amine
• IUPAC传统名: N-methyl-4-{[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1,3-thiazol-2-amine
• 别名: N-methyl-4-{[(1S*,5R*)-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.687517
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6943768
• LogD (pH = 7.4): 1.1912004
• Log P: 1.8174137
• 摩尔折射率: 98.759 cm^3
• 极化性: 37.934166 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: 0.24
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5