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

• ChemBase编号: 545321
• 分子式: C17H23N5S
• 平均质量: 329.46302
• 单一同位素质量: 329.16741676
• SMILES: N1(Cc2c(nccc2)N)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: Nc1ncccc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ncsc1
• InChI: InChI=1S/C17H23N5S/c18-17-14(2-1-5-19-17)8-22-7-13-3-4-16(22)10-21(6-13)9-15-11-23-12-20-15/h1-2,5,11-13,16H,3-4,6-10H2,(H2,18,19)/t13-,16+/m0/s1
• InChIKey: HRZXKMSRTMPVRR-XJKSGUPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5064807
• LogD (pH = 7.4): 0.34552234
• Log P: 1.3444452
• 摩尔折射率: 94.628 cm^3
• 极化性: 36.10098 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.19
• LOG S: -0.76
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4