(3S,4S)-4-(morpholin-4-yl)-1-{8-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}pyrrolidin-3-ol

• ChemBase编号: 737772
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: s1c2c(c3c1cccc3)cccc2CN1C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)Cc1cccc2c1sc1c2cccc1
• InChI: InChI=1S/C21H24N2O2S/c24-19-14-22(13-18(19)23-8-10-25-11-9-23)12-15-4-3-6-17-16-5-1-2-7-20(16)26-21(15)17/h1-7,18-19,24H,8-14H2/t18-,19-/m0/s1
• InChIKey: JXBDHPKCXJTXQF-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(morpholin-4-yl)-1-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(morpholin-4-yl)-1-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(dibenzo[b,d]thien-4-ylmethyl)-4-(4-morpholinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39867285
• LogD (pH = 7.4): 1.0117413
• Log P: 2.9443014
• 摩尔折射率: 104.9324 cm^3
• 极化性: 43.538414 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.03
• LOG S: -2.11
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3