4-{3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenoxy}-N,N-dimethylpiperidine-1-sulfonamide

• ChemBase编号: 626065
• 分子式: C20H29N3O4S
• 平均质量: 407.52696
• 单一同位素质量: 407.18787742
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)N3[C@@H]4C[C@@H](C3)CC4)ccc2)CC1)N(C)C
• Canonical SMILES: O=C(N1C[C@@H]2C[C@@H]1CC2)c1cccc(c1)OC1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C20H29N3O4S/c1-21(2)28(25,26)22-10-8-18(9-11-22)27-19-5-3-4-16(13-19)20(24)23-14-15-6-7-17(23)12-15/h3-5,13,15,17-18H,6-12,14H2,1-2H3/t15-,17-/m0/s1
• InChIKey: VBXSEBFDCFYVGA-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenoxy}-N,N-dimethylpiperidine-1-sulfonamide
• IUPAC传统名: 4-{3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenoxy}-N,N-dimethylpiperidine-1-sulfonamide
• 别名: 4-{3-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]phenoxy}-N,N-dimethyl-1-piperidinesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6551756
• LogD (pH = 7.4): 0.6551771
• Log P: 0.6551771
• 摩尔折射率: 107.8366 cm^3
• 极化性: 42.46264 Å^3
• 极化表面积: 70.16 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: 6
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.8
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3