(2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide

• ChemBase编号: 445008
• 分子式: C27H26N4O3S2
• 平均质量: 518.65034
• 单一同位素质量: 518.14463271
• SMILES: N1([C@H](C(=O)Nc2cc3nc(sc3cc2)C)C[C@H](C1)Sc1ncccc1)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: Cc1nc2c(s1)ccc(c2)NC(=O)[C@@H]1C[C@H](CN1Cc1ccc2c(c1)OCCO2)Sc1ccccn1
• InChI: InChI=1S/C27H26N4O3S2/c1-17-29-21-13-19(6-8-25(21)35-17)30-27(32)22-14-20(36-26-4-2-3-9-28-26)16-31(22)15-18-5-7-23-24(12-18)34-11-10-33-23/h2-9,12-13,20,22H,10-11,14-16H2,1H3,(H,30,32)/t20-,22+/m1/s1
• InChIKey: GGDREMNLGQEERA-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(2-pyridinylthio)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.904768
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0644429
• LogD (pH = 7.4): 4.206653
• Log P: 4.284723
• 摩尔折射率: 142.9232 cm^3
• 极化性: 56.076286 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.31
• LOG S: -6.11
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6