(1S,5R)-3-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 785575
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: N1(C(=O)[C@@H]2CN(c3c4c(ncn3)CCC4)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)c1ncnc2c1CCC2
• InChI: InChI=1S/C18H21N5OS/c24-18-12-4-5-14(23(18)7-13-9-25-11-21-13)8-22(6-12)17-15-2-1-3-16(15)19-10-20-17/h9-12,14H,1-8H2/t12-,14+/m0/s1
• InChIKey: YGRHMKPPKJXOOP-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5431439
• LogD (pH = 7.4): 1.850441
• Log P: 1.8562459
• 摩尔折射率: 96.7653 cm^3
• 极化性: 36.208527 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.32
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3