(3R)-1-{7-methanesulfonyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-ol

• ChemBase编号: 538663
• 分子式: C13H20N4O3S
• 平均质量: 312.3879
• 单一同位素质量: 312.12561152
• SMILES: S(=O)(=O)(N1CCc2c(N3C[C@@H](CC3)O)ncnc2CC1)C
• Canonical SMILES: O[C@@H]1CCN(C1)c1ncnc2c1CCN(CC2)S(=O)(=O)C
• InChI: InChI=1S/C13H20N4O3S/c1-21(19,20)17-6-3-11-12(4-7-17)14-9-15-13(11)16-5-2-10(18)8-16/h9-10,18H,2-8H2,1H3/t10-/m1/s1
• InChIKey: UQHVYNPJLBGHNA-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-{7-methanesulfonyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-ol
• IUPAC传统名: (3R)-1-{7-methanesulfonyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-ol
• 别名: (3R)-1-[7-(methylsulfonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.829892
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0106999
• LogD (pH = 7.4): -0.968526
• Log P: -0.96796024
• 摩尔折射率: 80.225 cm^3
• 极化性: 30.807087 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.08
• LOG S: -1.87
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 1