[(3R,4R)-1-{5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 559372
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)c2cc3c(nc2)CCC3)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1cnc2c(c1)CCC2
• InChI: InChI=1S/C20H30N4O2/c1-22-5-7-23(8-6-22)11-17-12-24(13-18(17)14-25)20(26)16-9-15-3-2-4-19(15)21-10-16/h9-10,17-18,25H,2-8,11-14H2,1H3/t17-,18-/m1/s1
• InChIKey: SFJBFQUWJSLZOY-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-{5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-{5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylcarbonyl)-4-[(4-methyl-1-piperazinyl)methyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0778632
• LogD (pH = 7.4): -1.2857982
• Log P: -0.16346723
• 摩尔折射率: 103.1512 cm^3
• 极化性: 39.379105 Å^3
• 极化表面积: 59.91 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: -1.32
• LOG S: -2.0
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4