(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 711049
• 分子式: C22H29N3S
• 平均质量: 367.55076
• 单一同位素质量: 367.20821894
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]2N(Cc3nc(sc3)CC)C[C@H](C1)CC2
• Canonical SMILES: CCc1scc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H29N3S/c1-2-22-23-19(15-26-22)13-24-11-16-7-8-20(24)14-25(12-16)21-9-17-5-3-4-6-18(17)10-21/h3-6,15-16,20-21H,2,7-14H2,1H3/t16-,20-/m1/s1
• InChIKey: LJTOOIJYMRMBIA-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.54456687
• LogD (pH = 7.4): 1.577861
• Log P: 4.0085034
• 摩尔折射率: 108.5734 cm^3
• 极化性: 42.272503 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 3.77
• LOG S: -4.09
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4