3-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 465761
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C21H28N4O3/c26-15-17-14-24(13-16(17)12-23-8-4-1-2-5-9-23)20(27)18-11-22-19-7-3-6-10-25(19)21(18)28/h3,6-7,10-11,16-17,26H,1-2,4-5,8-9,12-15H2/t16-,17-/m1/s1
• InChIKey: VNRHGSASWPNFNO-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• 别名: 3-{[(3R*,4R*)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.326313
• LogD (pH = 7.4): -2.2805374
• Log P: 0.11489955
• 摩尔折射率: 109.2328 cm^3
• 极化性: 41.071304 Å^3
• 极化表面积: 76.45 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: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.39
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 4