6-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 627595
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: N1(c2ncc(C(=O)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)c1ccc(cn1)C(=O)N(C)C
• InChI: InChI=1S/C20H33N5O2/c1-22(2)20(27)16-5-6-19(21-11-16)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: JAQRGPSORZRQTE-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 6-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• 别名: 6-{(3R*,4R*)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl}-N,N-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.9895637
• LogD (pH = 7.4): -2.3988004
• Log P: -0.28260761
• 摩尔折射率: 110.3013 cm^3
• 极化性: 41.40166 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: -1.22
• LOG S: -2.21
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 5