7-chloro-2-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 588017
• 分子式: C21H27ClN4O
• 平均质量: 386.91828
• 单一同位素质量: 386.18733918
• SMILES: n12c(nc(cc1=O)CN1C[C@@H]3N(C[C@H](C1)CC3)CC1CCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2n(c1)c(=O)cc(n2)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C21H27ClN4O/c22-17-5-7-20-23-18(8-21(27)26(20)12-17)13-24-9-16-4-6-19(14-24)25(11-16)10-15-2-1-3-15/h5,7-8,12,15-16,19H,1-4,6,9-11,13-14H2/t16-,19+/m0/s1
• InChIKey: RFTMXOYNPXOBLD-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-2-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 7-chloro-2-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}pyrido[1,2-a]pyrimidin-4-one
• 别名: 7-chloro-2-{[(1S*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1639504
• LogD (pH = 7.4): 1.0087391
• Log P: 2.5529237
• 摩尔折射率: 111.1494 cm^3
• 极化性: 41.85916 Å^3
• 极化表面积: 39.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.46
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4