(1R,5R)-6-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 777393
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(c(n(nc1C)CC)C)CN1[C@H]2CN(C(=O)c3ccncc3)C[C@@H](C1)CC2
• Canonical SMILES: CCn1nc(c(c1C)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1)C
• InChI: InChI=1S/C21H29N5O/c1-4-26-16(3)20(15(2)23-26)14-24-11-17-5-6-19(24)13-25(12-17)21(27)18-7-9-22-10-8-18/h7-10,17,19H,4-6,11-14H2,1-3H3/t17-,19-/m1/s1
• InChIKey: FPBKLNRMEDYEOR-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0543017
• LogD (pH = 7.4): 0.6967528
• Log P: 1.3108442
• 摩尔折射率: 118.6502 cm^3
• 极化性: 40.589375 Å^3
• 极化表面积: 54.26 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.54
• 极化表面积: 54.26 Å^2