[(3R,4R)-1-[6-(dimethylamino)pyridine-3-carbonyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 742795
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: N1(C(=O)c2cnc(N(C)C)cc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1ccc(nc1)N(C)C
• InChI: InChI=1S/C20H33N5O2/c1-22(2)19-6-5-16(11-21-19)20(27)25-13-17(18(14-25)15-26)12-24-8-4-7-23(3)9-10-24/h5-6,11,17-18,26H,4,7-10,12-15H2,1-3H3/t17-,18-/m1/s1
• InChIKey: NRJAXRQWTQJMGL-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[6-(dimethylamino)pyridine-3-carbonyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[6-(dimethylamino)pyridine-3-carbonyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-{[6-(dimethylamino)pyridin-3-yl]carbonyl}-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.0094
• LogD (pH = 7.4): -2.3720174
• Log P: -0.28260761
• 摩尔折射率: 110.3013 cm^3
• 极化性: 41.40184 Å^3
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.69
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 5