N-[(3R,4S)-1-[(methylcarbamoyl)methyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase编号: 665498
• 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)C2CCOCC2)CN(C1)CC(=O)NC
• Canonical SMILES: CNC(=O)CN1C[C@@H]([C@H](C1)c1ccc(o1)C)NC(=O)C1CCOCC1
• InChI: InChI=1S/C18H27N3O4/c1-12-3-4-16(25-12)14-9-21(11-17(22)19-2)10-15(14)20-18(23)13-5-7-24-8-6-13/h3-4,13-15H,5-11H2,1-2H3,(H,19,22)(H,20,23)/t14-,15-/m0/s1
• InChIKey: QKNDHGPTEIWVKD-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(methylcarbamoyl)methyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-[(methylcarbamoyl)methyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]oxane-4-carboxamide
• 别名: N-[(3R*,4S*)-1-[2-(methylamino)-2-oxoethyl]-4-(5-methyl-2-furyl)-3-pyrrolidinyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.901064
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.573549
• LogD (pH = 7.4): -0.59590393
• Log P: -0.5459361
• 摩尔折射率: 93.3477 cm^3
• 极化性: 36.123257 Å^3
• 极化表面积: 83.81 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: 2
• Log P: 0.54
• LOG S: -2.21
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5