N-{[8-(1-benzothiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}oxolane-2-carboxamide

• ChemBase编号: 383315
• 分子式: C23H30N2O3S
• 平均质量: 414.5609
• 单一同位素质量: 414.19771383
• SMILES: c1(sc2c(c1)cccc2)CN1CCC2(OC(CNC(=O)C3OCCC3)CC2)CC1
• Canonical SMILES: O=C(C1CCCO1)NCC1CCC2(O1)CCN(CC2)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C23H30N2O3S/c26-22(20-5-3-13-27-20)24-15-18-7-8-23(28-18)9-11-25(12-10-23)16-19-14-17-4-1-2-6-21(17)29-19/h1-2,4,6,14,18,20H,3,5,7-13,15-16H2,(H,24,26)
• InChIKey: BADJWAMMQULYHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(1-benzothiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}oxolane-2-carboxamide
• IUPAC传统名: N-{[8-(1-benzothiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}oxolane-2-carboxamide
• 别名: N-{[8-(1-benzothien-2-ylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 14.206012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.59259135
• LogD (pH = 7.4): 0.82349265
• Log P: 2.7391212
• 摩尔折射率: 114.4345 cm^3
• 极化性: 46.045815 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.59
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5