(1R,5R)-N,N-dimethyl-6-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 832009
• 分子式: C17H29N5O2S
• 平均质量: 367.50946
• 单一同位素质量: 367.20419619
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3cnc(nc3)C(C)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CC(c1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C17H29N5O2S/c1-13(2)17-18-7-15(8-19-17)10-21-9-14-5-6-16(21)12-22(11-14)25(23,24)20(3)4/h7-8,13-14,16H,5-6,9-12H2,1-4H3/t14-,16-/m1/s1
• InChIKey: RUSBFELTLHPDAY-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-[(2-isopropylpyrimidin-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[(2-isopropylpyrimidin-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.27050364
• LogD (pH = 7.4): 0.8858119
• Log P: 0.9670567
• 摩尔折射率: 99.4026 cm^3
• 极化性: 39.31827 Å^3
• 极化表面积: 69.64 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: 5
• 质子供体: 0
• Log P: -0.65
• LOG S: -1.63
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3