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

• ChemBase编号: 421559
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: N1([C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)Cc1oc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C18H24N4O2S/c1-19-18(23)17-5-4-16(24-17)10-22-7-13-2-3-15(22)9-21(6-13)8-14-11-25-12-20-14/h4-5,11-13,15H,2-3,6-10H2,1H3,(H,19,23)/t13-,15+/m0/s1
• InChIKey: CHFITWLFKDVUHZ-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.806971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4884826
• LogD (pH = 7.4): 0.2613004
• Log P: 0.8511502
• 摩尔折射率: 98.0145 cm^3
• 极化性: 37.436573 Å^3
• 极化表面积: 61.61 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: 5
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.87
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 5