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

• ChemBase编号: 824191
• 分子式: C18H23N5S
• 平均质量: 341.47372
• 单一同位素质量: 341.16741676
• SMILES: c1(c([nH]c(c1)CN1[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)C)C#N
• Canonical SMILES: N#Cc1cc([nH]c1C)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C18H23N5S/c1-13-15(5-19)4-16(21-13)9-23-7-14-2-3-18(23)10-22(6-14)8-17-11-24-12-20-17/h4,11-12,14,18,21H,2-3,6-10H2,1H3/t14-,18+/m0/s1
• InChIKey: FLGYZDZJLXORIW-KBXCAEBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.846088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4850057
• LogD (pH = 7.4): 1.2651489
• Log P: 1.8521289
• 摩尔折射率: 97.2786 cm^3
• 极化性: 37.166046 Å^3
• 极化表面积: 58.95 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: 1.22
• LOG S: -1.99
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4