N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 488105
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(nc2c(n1C)cccc2)CCNC(=O)C1NCC2(C1)CCNCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H27N5O/c1-24-16-5-3-2-4-14(16)23-17(24)6-9-21-18(25)15-12-19(13-22-15)7-10-20-11-8-19/h2-5,15,20,22H,6-13H2,1H3,(H,21,25)
• InChIKey: JBKFBJJWVJCRPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.651931
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -6.1488085
• LogD (pH = 7.4): -4.6868577
• Log P: 0.46720803
• 摩尔折射率: 97.3293 cm^3
• 极化性: 39.476967 Å^3
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.71
• LOG S: -2.3
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 4