(1R,5R)-6-{[4-(2-hydroxyethoxy)phenyl]methyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 817054
• 分子式: C18H29N3O4S
• 平均质量: 383.50556
• 单一同位素质量: 383.18787742
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccc(cc1)OCCO)N(C)C
• Canonical SMILES: OCCOc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C18H29N3O4S/c1-19(2)26(23,24)21-13-16-3-6-17(14-21)20(12-16)11-15-4-7-18(8-5-15)25-10-9-22/h4-5,7-8,16-17,22H,3,6,9-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: SVSZOYWHNNPUCB-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{[4-(2-hydroxyethoxy)phenyl]methyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-{[4-(2-hydroxyethoxy)phenyl]methyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[4-(2-hydroxyethoxy)benzyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7423773
• LogD (pH = 7.4): -0.1275726
• Log P: 0.19730592
• 摩尔折射率: 101.668 cm^3
• 极化性: 40.645123 Å^3
• 极化表面积: 73.32 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: 5
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.02
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5