1-[(1-{6-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 703212
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(N2C[C@H](CC2)O)cc1
• Canonical SMILES: O[C@H]1CCN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C20H28N4O3/c25-17-7-11-23(14-17)18-4-3-16(12-21-18)20(27)22-9-5-15(6-10-22)13-24-8-1-2-19(24)26/h3-4,12,15,17,25H,1-2,5-11,13-14H2/t17-/m0/s1
• InChIKey: YDHHPVUMLRDVEJ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{6-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{6-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• 别名: 1-{[1-({6-[(3S)-3-hydroxypyrrolidin-1-yl]pyridin-3-yl}carbonyl)piperidin-4-yl]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.829908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12726036
• LogD (pH = 7.4): -0.045682587
• Log P: -0.044528767
• 摩尔折射率: 103.8095 cm^3
• 极化性: 38.86239 Å^3
• 极化表面积: 76.98 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: 1
• Log P: -1.25
• LOG S: -2.16
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 4