1-{3-[4-(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}pyrrolidin-3-yl)pyridin-2-yl]phenyl}ethan-1-one

• ChemBase编号: 632829
• 分子式: C24H27N3OS
• 平均质量: 405.55568
• 单一同位素质量: 405.1874835
• SMILES: n1c(csc1CN1CC(c2cc(c3cc(C(=O)C)ccc3)ncc2)CC1)C(C)C
• Canonical SMILES: CC(c1csc(n1)CN1CCC(C1)c1ccnc(c1)c1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C24H27N3OS/c1-16(2)23-15-29-24(26-23)14-27-10-8-21(13-27)19-7-9-25-22(12-19)20-6-4-5-18(11-20)17(3)28/h4-7,9,11-12,15-16,21H,8,10,13-14H2,1-3H3
• InChIKey: CCPGWLVUKMQULR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}pyrrolidin-3-yl)pyridin-2-yl]phenyl}ethan-1-one
• IUPAC传统名: 1-[3-(4-{1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl}pyridin-2-yl)phenyl]ethanone
• 别名: 1-[3-(4-{1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl}pyridin-2-yl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 15.97811
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.343291
• LogD (pH = 7.4): 3.9806602
• Log P: 4.299119
• 摩尔折射率: 118.0467 cm^3
• 极化性: 46.871197 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.38
• LOG S: -4.89
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6