[(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-yl]methanol

• ChemBase编号: 607733
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(c2c(C(=O)N3CCCC3)cccn2)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)c1ncccc1C(=O)N1CCCC1)C
• InChI: InChI=1S/C19H30N4O2/c1-3-21(2)11-15-12-23(13-16(15)14-24)18-17(7-6-8-20-18)19(25)22-9-4-5-10-22/h6-8,15-16,24H,3-5,9-14H2,1-2H3/t15-,16-/m1/s1
• InChIKey: OHQBDUSYEPFERK-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-[3-(pyrrolidin-1-ylcarbonyl)pyridin-2-yl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.970442
• LogD (pH = 7.4): -1.6028522
• Log P: 0.5729185
• 摩尔折射率: 101.6754 cm^3
• 极化性: 38.035538 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.28
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6