(1R,5R)-N,N-dimethyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 321017
• 分子式: C17H28N4O2S2
• 平均质量: 384.55982
• 单一同位素质量: 384.16536816
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3nc4c(s3)CCCC4)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C17H28N4O2S2/c1-19(2)25(22,23)21-10-13-7-8-14(11-21)20(9-13)12-17-18-15-5-3-4-6-16(15)24-17/h13-14H,3-12H2,1-2H3/t13-,14-/m1/s1
• InChIKey: PWZVXTYBJVEGBG-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.116890766
• LogD (pH = 7.4): 1.1736383
• Log P: 1.235648
• 摩尔折射率: 100.4444 cm^3
• 极化性: 39.93602 Å^3
• 极化表面积: 56.75 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: 2.14
• LOG S: -2.82
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2