3-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 578914
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1c(C)oc2c1C(=O)CCC2
• InChI: InChI=1S/C21H31N3O4/c1-14-19(20-17(26)4-3-5-18(20)28-14)21(27)24-11-15(16(12-24)13-25)10-23-8-6-22(2)7-9-23/h15-16,25H,3-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: FLSQQPGVZRCDIU-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)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-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 3-({(3R*,4R*)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)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): -3.0348308
• LogD (pH = 7.4): -1.2603954
• Log P: -0.41561696
• 摩尔折射率: 108.814 cm^3
• 极化性: 40.994064 Å^3
• 极化表面积: 77.23 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: 6
• 质子供体: 1
• Log P: -1.17
• LOG S: -2.35
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 4