(1R,5R)-N,N-dimethyl-6-(3-propyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 794132
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3c(n[nH]c3)CCC)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H27N5O3S/c1-4-5-15-14(8-17-18-15)16(22)21-10-12-6-7-13(21)11-20(9-12)25(23,24)19(2)3/h8,12-13H,4-7,9-11H2,1-3H3,(H,17,18)/t12-,13+/m0/s1
• InChIKey: VDLVAGZNFNEXPP-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-(3-propyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-(3-propyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.443558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.017817521
• LogD (pH = 7.4): -0.017707363
• Log P: -0.017666476
• 摩尔折射率: 96.7484 cm^3
• 极化性: 37.447487 Å^3
• 极化表面积: 89.61 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: 4
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.7
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 3