N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 677054
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: C1(C2(C1)CCNCC2)C(=O)N(Cc1cscc1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC21CCNCC2)N(Cc1cscc1)Cc1cccnc1
• InChI: InChI=1S/C19H23N3OS/c23-18(17-10-19(17)4-7-20-8-5-19)22(13-16-3-9-24-14-16)12-15-2-1-6-21-11-15/h1-3,6,9,11,14,17,20H,4-5,7-8,10,12-13H2
• InChIKey: OPMISWIOZOEWFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(pyridin-3-ylmethyl)-N-(3-thienylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6366634
• LogD (pH = 7.4): -0.8794956
• Log P: 1.6556978
• 摩尔折射率: 96.0865 cm^3
• 极化性: 37.358753 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -1.48
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5