3-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 584570
• 分子式: C20H30N2O5
• 平均质量: 378.4626
• 单一同位素质量: 378.21547207
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1c(C)oc2c1C(=O)CCC2)C
• InChI: InChI=1S/C20H30N2O5/c1-13-18(19-16(24)5-4-6-17(19)27-13)20(25)22-10-14(15(11-22)12-23)9-21(2)7-8-26-3/h14-15,23H,4-12H2,1-3H3/t14-,15-/m1/s1
• InChIKey: GGPWIQOONGGQHL-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC传统名: 3-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 3-[((3R*,4R*)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl)carbonyl]-2-methyl-6,7-dihydro-1-benzofuran-4(5H)-one

理论计算性质

JChem

• Acid pKa: 14.931499
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9803033
• LogD (pH = 7.4): -1.206561
• Log P: -0.30971202
• 摩尔折射率: 103.8074 cm^3
• 极化性: 39.070824 Å^3
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.32
• LOG S: -2.14
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 7