4-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 322122
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: N1(c2c(c(ncc2)OC)C#N)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)c1ccnc(c1C#N)OC
• InChI: InChI=1S/C17H24N4O3/c1-23-17-15(8-18)16(2-3-19-17)21-10-13(14(11-21)12-22)9-20-4-6-24-7-5-20/h2-3,13-14,22H,4-7,9-12H2,1H3/t13-,14-/m1/s1
• InChIKey: BPBIVXXADCOREP-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-methoxypyridine-3-carbonitrile
• 别名: 4-[(3R*,4R*)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-methoxynicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.417477
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7139196
• LogD (pH = 7.4): -0.22130817
• Log P: -0.007754877
• 摩尔折射率: 91.7733 cm^3
• 极化性: 34.747063 Å^3
• 极化表面积: 81.85 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: 6
• 质子供体: 1
• Log P: 0.19
• LOG S: -1.04
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 5