N-[(3R,4S)-1-(2-hydroxyethyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 462627
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: [C@@H]1(c2oc(cc2)C)[C@@H](NC(=O)CN2C(=O)CCCC2)CN(C1)CCO
• Canonical SMILES: OCCN1C[C@@H]([C@H](C1)c1ccc(o1)C)NC(=O)CN1CCCCC1=O
• InChI: InChI=1S/C18H27N3O4/c1-13-5-6-16(25-13)14-10-20(8-9-22)11-15(14)19-17(23)12-21-7-3-2-4-18(21)24/h5-6,14-15,22H,2-4,7-12H2,1H3,(H,19,23)/t14-,15-/m0/s1
• InChIKey: CPYIUQINYCUUSW-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-hydroxyethyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-(2-hydroxyethyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-[(3R*,4S*)-1-(2-hydroxyethyl)-4-(5-methyl-2-furyl)-3-pyrrolidinyl]-2-(2-oxo-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.092753
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.92144
• LogD (pH = 7.4): -1.2227005
• Log P: -0.76179624
• 摩尔折射率: 93.2823 cm^3
• 极化性: 36.053154 Å^3
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.25
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 6