[(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 471709
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: c12oc3c(c1cccc2CN1C[C@H]([C@H](C1)CO)CN(CCOC)C)cccc3
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1cccc2c1oc1c2cccc1)C
• InChI: InChI=1S/C23H30N2O3/c1-24(10-11-27-2)12-18-14-25(15-19(18)16-26)13-17-6-5-8-21-20-7-3-4-9-22(20)28-23(17)21/h3-9,18-19,26H,10-16H2,1-2H3/t18-,19-/m1/s1
• InChIKey: QKVPRESQNZDHCF-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(dibenzo[b,d]furan-4-ylmethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

Provided by Chembridge

• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.76

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.418184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5097556
• LogD (pH = 7.4): -1.124938
• Log P: 2.0999143
• 摩尔折射率: 112.6838 cm^3
• 极化性: 46.181 Å^3
• 极化表面积: 49.08 Å^2