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

• ChemBase编号: 728004
• 分子式: C20H23ClN4O2
• 平均质量: 386.87522
• 单一同位素质量: 386.15095368
• SMILES: n12c(nc(cc1=O)CN1C[C@H]3C(=O)N([C@@H](C1)CC3)CC1CC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2n(c1)c(=O)cc(n2)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C20H23ClN4O2/c21-15-4-6-18-22-16(7-19(26)25(18)10-15)11-23-9-14-3-5-17(12-23)24(20(14)27)8-13-1-2-13/h4,6-7,10,13-14,17H,1-3,5,8-9,11-12H2/t14-,17+/m0/s1
• InChIKey: OCKPVTLMFLVGKT-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-({7-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-({7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: 7-chloro-2-{[(1S*,5R*)-6-(cyclopropylmethyl)-7-oxo-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): -0.8975897
• LogD (pH = 7.4): 0.8480399
• Log P: 1.448819
• 摩尔折射率: 106.2216 cm^3
• 极化性: 39.73239 Å^3
• 极化表面积: 56.22 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: 1.75
• LOG S: -3.52
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 4