N-methyl-N-{4-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]phenyl}methanesulfonamide

• ChemBase编号: 696385
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: S(=O)(=O)(N(c1ccc(C(=O)N2C[C@@H]3N([C@H](CC2)CC3)C)cc1)C)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1ccc(cc1)N(S(=O)(=O)C)C
• InChI: InChI=1S/C17H25N3O3S/c1-18-14-8-9-16(18)12-20(11-10-14)17(21)13-4-6-15(7-5-13)19(2)24(3,22)23/h4-7,14,16H,8-12H2,1-3H3/t14-,16+/m0/s1
• InChIKey: XSGBZPHTDCTLCB-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{4-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]phenyl}methanesulfonamide
• IUPAC传统名: N-methyl-N-{4-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]phenyl}methanesulfonamide
• 别名: N-methyl-N-(4-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]carbonyl}phenyl)methanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7624047
• LogD (pH = 7.4): -1.0742534
• Log P: 0.30046442
• 摩尔折射率: 94.3066 cm^3
• 极化性: 36.967026 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.25
• LOG S: -3.29
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2