2-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-6-methylpyridine-3-carbonitrile

• ChemBase编号: 742011
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: N1(c2c(C#N)ccc(n2)C)C[C@H]([C@H](C1)CO)CN(CCN(C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)c1nc(C)ccc1C#N
• InChI: InChI=1S/C18H29N5O/c1-14-5-6-15(9-19)18(20-14)23-11-16(17(12-23)13-24)10-22(4)8-7-21(2)3/h5-6,16-17,24H,7-8,10-13H2,1-4H3/t16-,17-/m1/s1
• InChIKey: YAQQERXXQWXAFB-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-6-methylpyridine-3-carbonitrile
• 别名: 2-[(3R*,4R*)-3-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-6-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.417403
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1991627
• LogD (pH = 7.4): -1.5997757
• Log P: 0.51843154
• 摩尔折射率: 98.8462 cm^3
• 极化性: 37.36794 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.48
• LOG S: -1.28
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 7