N-[(8-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 370244
• 分子式: C24H28ClN5O2S
• 平均质量: 486.02942
• 单一同位素质量: 485.16522384
• SMILES: c1(nc(sc1)C)C(=O)NCC1OC2(CCN(Cc3n(c4ncc(cc4)Cl)ccc3)CC2)CC1
• Canonical SMILES: Clc1ccc(nc1)n1cccc1CN1CCC2(CC1)CCC(O2)CNC(=O)c1csc(n1)C
• InChI: InChI=1S/C24H28ClN5O2S/c1-17-28-21(16-33-17)23(31)27-14-20-6-7-24(32-20)8-11-29(12-9-24)15-19-3-2-10-30(19)22-5-4-18(25)13-26-22/h2-5,10,13,16,20H,6-9,11-12,14-15H2,1H3,(H,27,31)
• InChIKey: YYLOATQXFRXMNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(8-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-[(8-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.612432
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6297224
• LogD (pH = 7.4): 2.4006703
• Log P: 3.1712565
• 摩尔折射率: 140.1095 cm^3
• 极化性: 49.802254 Å^3
• 极化表面积: 72.28 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 3.73
• LOG S: -6.62
• 极化表面积: 72.28 Å^2