[(3R,4R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 723269
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CC2)C)oc2c(c1C)ccc(c2)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C22H31N3O3/c1-15-4-5-19-16(2)21(28-20(19)10-15)22(27)25-12-17(18(13-25)14-26)11-24-8-6-23(3)7-9-24/h4-5,10,17-18,26H,6-9,11-14H2,1-3H3/t17-,18-/m1/s1
• InChIKey: NDTJGOZQLRYMMS-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

Provided by Chembridge

• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: -0.27
• LOG S: -3.09

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.417322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5695664
• LogD (pH = 7.4): 0.18825762
• Log P: 1.278571
• 摩尔折射率: 111.6517 cm^3
• 极化性: 43.54584 Å^3
• 极化表面积: 60.16 Å^2