N-{3-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl}methanesulfonamide

• ChemBase编号: 349717
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: S(=O)(=O)(NCCC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)CCNS(=O)(=O)C
• InChI: InChI=1S/C18H27N3O3S/c1-25(23,24)19-10-9-18(22)21-13-16-7-8-17(14-21)20(12-16)11-15-5-3-2-4-6-15/h2-6,16-17,19H,7-14H2,1H3/t16-,17-/m1/s1
• InChIKey: IHJCOCQLXADFDD-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl}methanesulfonamide
• IUPAC传统名: N-{3-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl}methanesulfonamide
• 别名: N-{3-[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]-3-oxopropyl}methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.219028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7585888
• LogD (pH = 7.4): -1.0245136
• Log P: 0.18551096
• 摩尔折射率: 97.8473 cm^3
• 极化性: 39.02374 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.76
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5