4-{3-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]phenoxy}-N,N-dimethylpiperidine-1-sulfonamide

• ChemBase编号: 489713
• 分子式: C21H31N3O4S
• 平均质量: 421.55354
• 单一同位素质量: 421.20352749
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)N3[C@@H]4C[C@H](C3)CCC4)ccc2)CC1)N(C)C
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)c1cccc(c1)OC1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C21H31N3O4S/c1-22(2)29(26,27)23-11-9-19(10-12-23)28-20-8-4-6-17(14-20)21(25)24-15-16-5-3-7-18(24)13-16/h4,6,8,14,16,18-19H,3,5,7,9-13,15H2,1-2H3/t16-,18+/m1/s1
• InChIKey: OPTIDMLARBOMQR-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]phenoxy}-N,N-dimethylpiperidine-1-sulfonamide
• IUPAC传统名: 4-{3-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]phenoxy}-N,N-dimethylpiperidine-1-sulfonamide
• 别名: 4-{3-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-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): 1.0997443
• LogD (pH = 7.4): 1.0997458
• Log P: 1.0997458
• 摩尔折射率: 112.4376 cm^3
• 极化性: 44.297848 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: 1.3
• LOG S: -4.63
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3