2-methyl-N-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 736279
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: N1(C(C(=O)NCc2ccc(CN3CCCC3)cc2)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCc1ccc(cc1)CN1CCCC1)CCNCC2
• InChI: InChI=1S/C22H34N4O/c1-25-17-22(8-10-23-11-9-22)14-20(25)21(27)24-15-18-4-6-19(7-5-18)16-26-12-2-3-13-26/h4-7,20,23H,2-3,8-17H2,1H3,(H,24,27)
• InChIKey: DWYWOSHKBSCHFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: 2-methyl-N-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: 2-methyl-N-[4-(1-pyrrolidinylmethyl)benzyl]-2,8-diazaspiro[4.5]decane-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.636615
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -7.9185414
• LogD (pH = 7.4): -4.2931204
• Log P: 1.3773367
• 摩尔折射率: 110.8741 cm^3
• 极化性: 43.403637 Å^3
• 极化表面积: 47.61 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: 2
• Log P: 0.84
• LOG S: -2.62
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5