methyl (1R,5S,6R)-6-[(4-methanesulfonamidopiperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

• ChemBase编号: 451340
• 分子式: C14H25N3O4S
• 平均质量: 331.431
• 单一同位素质量: 331.1565773
• SMILES: [C@@H]12[C@@H]([C@H]1CN1CCC(NS(=O)(=O)C)CC1)CN(C2)C(=O)OC
• Canonical SMILES: COC(=O)N1C[C@@H]2[C@H](C1)[C@H]2CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C14H25N3O4S/c1-21-14(18)17-8-12-11(13(12)9-17)7-16-5-3-10(4-6-16)15-22(2,19)20/h10-13,15H,3-9H2,1-2H3/t11-,12-,13+
• InChIKey: PHNIOTCHPINQOQ-XYYAHUGASA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,5S,6R)-6-[(4-methanesulfonamidopiperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
• IUPAC传统名: methyl (1R,5S,6R)-6-[(4-methanesulfonamidopiperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
• 别名: methyl (1R*,5S*,6r)-6-({4-[(methylsulfonyl)amino]piperidin-1-yl}methyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

理论计算性质

JChem

• Acid pKa: 11.534658
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.470138
• LogD (pH = 7.4): -2.7236123
• Log P: -1.5740925
• 摩尔折射率: 82.5176 cm^3
• 极化性: 33.15862 Å^3
• 极化表面积: 78.95 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: 5
• 质子供体: 1
• Log P: -0.69
• LOG S: -1.33
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4