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

• ChemBase编号: 563311
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(c(n(nc1)CC=C)C)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: C=CCn1ncc(c1C)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H32N4O/c1-4-11-27-18(2)21(12-24-27)16-26-15-20-5-8-22(26)17-25(14-20)13-19-6-9-23(28-3)10-7-19/h4,6-7,9-10,12,20,22H,1,5,8,11,13-17H2,2-3H3/t20-,22+/m0/s1
• InChIKey: FIEJRHOQUZDWLY-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-{[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-allyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-(4-methoxybenzyl)-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): 0.22678325
• LogD (pH = 7.4): 2.2683861
• Log P: 3.2573214
• 摩尔折射率: 126.7638 cm^3
• 极化性: 44.476555 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.29
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7