N-{[8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}oxane-4-carboxamide

• ChemBase编号: 385380
• 分子式: C23H31N3O3S
• 平均质量: 429.57554
• 单一同位素质量: 429.20861287
• SMILES: n1c(sc2c1cccc2)CN1CCC2(OC(CNC(=O)C3CCOCC3)CC2)CC1
• Canonical SMILES: O=C(C1CCOCC1)NCC1CCC2(O1)CCN(CC2)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C23H31N3O3S/c27-22(17-6-13-28-14-7-17)24-15-18-5-8-23(29-18)9-11-26(12-10-23)16-21-25-19-3-1-2-4-20(19)30-21/h1-4,17-18H,5-16H2,(H,24,27)
• InChIKey: MYQNVMAYMYTGNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}oxane-4-carboxamide
• IUPAC传统名: N-{[8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}oxane-4-carboxamide
• 别名: N-{[8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.326752
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.43323448
• LogD (pH = 7.4): 1.3139538
• Log P: 1.921423
• 摩尔折射率: 116.719 cm^3
• 极化性: 47.021133 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -4.41
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5