(2S,4R)-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(pyridin-2-ylsulfanyl)-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 688292
• 分子式: C28H30N4O4S2
• 平均质量: 550.6922
• 单一同位素质量: 550.17084746
• SMILES: N1([C@H](C(=O)Nc2cc3nc(sc3cc2)C)C[C@H](C1)Sc1ncccc1)Cc1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1ccc(c(c1OC)OC)CN1C[C@@H](C[C@H]1C(=O)Nc1ccc2c(c1)nc(s2)C)Sc1ccccn1
• InChI: InChI=1S/C28H30N4O4S2/c1-17-30-21-13-19(9-11-24(21)37-17)31-28(33)22-14-20(38-25-7-5-6-12-29-25)16-32(22)15-18-8-10-23(34-2)27(36-4)26(18)35-3/h5-13,20,22H,14-16H2,1-4H3,(H,31,33)/t20-,22+/m1/s1
• InChIKey: IXGWJIAEVUKNKL-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(pyridin-2-ylsulfanyl)-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(pyridin-2-ylsulfanyl)-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(2-pyridinylthio)-1-(2,3,4-trimethoxybenzyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.904764
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.3782887
• LogD (pH = 7.4): 4.2602873
• Log P: 4.2985764
• 摩尔折射率: 151.3554 cm^3
• 极化性: 59.32659 Å^3
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.68
• LOG S: -6.07
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 6