2-[(3R,4R)-3-[(4-ethylpiperazin-1-yl)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-6-methylpyridine-3-carbonitrile

• ChemBase编号: 504087
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: N1(c2c(C#N)ccc(n2)C)C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)c1nc(C)ccc1C#N
• InChI: InChI=1S/C19H29N5O/c1-3-22-6-8-23(9-7-22)11-17-12-24(13-18(17)14-25)19-16(10-20)5-4-15(2)21-19/h4-5,17-18,25H,3,6-9,11-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: ICKBCSNBYAQTAD-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-[(4-ethylpiperazin-1-yl)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[(3R,4R)-3-[(4-ethylpiperazin-1-yl)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-6-methylpyridine-3-carbonitrile
• 别名: 2-[(3R*,4R*)-3-[(4-ethylpiperazin-1-yl)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): -2.2869008
• LogD (pH = 7.4): -0.56027997
• Log P: 0.70371455
• 摩尔折射率: 101.6258 cm^3
• 极化性: 38.4808 Å^3
• 极化表面积: 66.63 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: 0.1
• LOG S: -1.05
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 5