(2S,4R)-4-amino-N,N-diethyl-1-{8-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}pyrrolidine-2-carboxamide

• ChemBase编号: 562385
• 分子式: C22H27N3OS
• 平均质量: 381.53428
• 单一同位素质量: 381.1874835
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)Cc1c2sc3c(c2ccc1)cccc3
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1cccc2c1sc1c2cccc1)N)CC
• InChI: InChI=1S/C22H27N3OS/c1-3-24(4-2)22(26)19-12-16(23)14-25(19)13-15-8-7-10-18-17-9-5-6-11-20(17)27-21(15)18/h5-11,16,19H,3-4,12-14,23H2,1-2H3/t16-,19+/m1/s1
• InChIKey: KVEUPYNOJUYIAN-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-(dibenzo[b,d]thien-4-ylmethyl)-N,N-diethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7428321
• LogD (pH = 7.4): 1.0639484
• Log P: 3.0814333
• 摩尔折射率: 111.6342 cm^3
• 极化性: 46.036148 Å^3
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.43
• LOG S: -6.88
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 5