5-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 837913
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C16H23N3O3/c20-11-14-10-19(9-13(14)8-18-5-1-2-6-18)16(22)12-3-4-15(21)17-7-12/h3-4,7,13-14,20H,1-2,5-6,8-11H2,(H,17,21)/t13-,14-/m1/s1
• InChIKey: MNOZPZJMAUVBPK-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 5-{[(3R*,4R*)-3-(hydroxymethyl)-4-(1-pyrrolidinylmethyl)-1-pyrrolidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.619812
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.8240905
• LogD (pH = 7.4): -3.5137188
• Log P: -1.6479857
• 摩尔折射率: 85.0719 cm^3
• 极化性: 32.115765 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.82
• LOG S: -1.18
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 4