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

• ChemBase编号: 828264
• 分子式: C16H26N4S
• 平均质量: 306.46944
• 单一同位素质量: 306.18781785
• SMILES: N1([C@H]2CN(Cc3nc(sc3)NC)C[C@@H](C1)CC2)CC1CC1
• Canonical SMILES: CNc1scc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C16H26N4S/c1-17-16-18-14(11-21-16)9-19-6-13-4-5-15(10-19)20(8-13)7-12-2-3-12/h11-13,15H,2-10H2,1H3,(H,17,18)/t13-,15+/m0/s1
• InChIKey: KETFXCBMKYRVPB-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.687551
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4471521
• LogD (pH = 7.4): 0.51635617
• Log P: 2.0097184
• 摩尔折射率: 88.7675 cm^3
• 极化性: 34.037075 Å^3
• 极化表面积: 31.4 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: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -1.57
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 5