N-methyl-6-({4-[methyl(phenyl)amino]phenyl}methyl)-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 782550
• 分子式: C27H32N4OS
• 平均质量: 460.63418
• 单一同位素质量: 460.22968266
• SMILES: C1(C2(C1)CCN(Cc1ccc(N(c3ccccc3)C)cc1)CC2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: CN(C(=O)C1CC21CCN(CC2)Cc1ccc(cc1)N(c1ccccc1)C)Cc1ncsc1
• InChI: InChI=1S/C27H32N4OS/c1-29(18-22-19-33-20-28-22)26(32)25-16-27(25)12-14-31(15-13-27)17-21-8-10-24(11-9-21)30(2)23-6-4-3-5-7-23/h3-11,19-20,25H,12-18H2,1-2H3
• InChIKey: PNWNXLNWCOZCIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-({4-[methyl(phenyl)amino]phenyl}methyl)-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-methyl-6-({4-[methyl(phenyl)amino]phenyl}methyl)-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-methyl-6-{4-[methyl(phenyl)amino]benzyl}-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7615618
• LogD (pH = 7.4): 2.4188278
• Log P: 3.8798428
• 摩尔折射率: 134.5014 cm^3
• 极化性: 51.80141 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.24
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7