(1R,5R)-6-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 645207
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(c(n(nc1)CC=C)C)CN1[C@H]2CN(C(=O)c3ccncc3)C[C@@H](C1)CC2
• Canonical SMILES: C=CCn1ncc(c1C)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C21H27N5O/c1-3-10-26-16(2)19(11-23-26)14-24-12-17-4-5-20(24)15-25(13-17)21(27)18-6-8-22-9-7-18/h3,6-9,11,17,20H,1,4-5,10,12-15H2,2H3/t17-,20-/m1/s1
• InChIKey: IDJVLSOBHHPNEW-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-{[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(1-allyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.64970815
• LogD (pH = 7.4): 1.063544
• Log P: 1.5539159
• 摩尔折射率: 118.4728 cm^3
• 极化性: 40.50752 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.38
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5