N-[(3S,4R)-1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 710400
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: [C@H]1(c2oc(cc2)C)[C@H](NC(=O)C)CN(C1)CC1=Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(o1)C
• InChI: InChI=1S/C22H26N2O4/c1-14-7-8-20(28-14)18-11-24(12-19(18)23-15(2)25)10-16-9-17-5-4-6-21(26-3)22(17)27-13-16/h4-9,18-19H,10-13H2,1-3H3,(H,23,25)/t18-,19-/m1/s1
• InChIKey: ANDUAKHFKYDSHE-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(5-methyl-2-furyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• 极化性: 41.274605 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.984792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4392083
• LogD (pH = 7.4): 1.2319345
• Log P: 1.6385548
• 摩尔折射率: 107.4465 cm^3

Provided by Chembridge

• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.65