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

• ChemBase编号: 454684
• 分子式: C23H30N2O2S
• 平均质量: 398.5615
• 单一同位素质量: 398.20279921
• SMILES: s1c2c(c3c1cccc3)cccc2CN1C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1cccc2c1sc1c2cccc1)C
• InChI: InChI=1S/C23H30N2O2S/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: NAZMPTADPFGDAC-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-{8-thiatricyclo[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-thiatricyclo[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]thien-4-ylmethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.418184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7248127
• LogD (pH = 7.4): -0.35573807
• Log P: 2.8935206
• 摩尔折射率: 117.0894 cm^3
• 极化性: 47.971806 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -4.1
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8