1-[9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 543662
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C1(C(=O)N2CC3(CN(C(=O)CC3)Cc3cnccc3)CCC2)(CC1)C(=O)N
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCCN(C2)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C20H26N4O3/c21-17(26)20(7-8-20)18(27)23-10-2-5-19(13-23)6-4-16(25)24(14-19)12-15-3-1-9-22-11-15/h1,3,9,11H,2,4-8,10,12-14H2,(H2,21,26)
• InChIKey: SETPJXXPHZWAIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[9-oxo-8-(3-pyridinylmethyl)-2,8-diazaspiro[5.5]undec-2-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.915453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38739863
• LogD (pH = 7.4): -0.31613383
• Log P: -0.31512418
• 摩尔折射率: 99.1627 cm^3
• 极化性: 38.524185 Å^3
• 极化表面积: 96.6 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: 1
• Log P: -1.26
• LOG S: -0.84
• 极化表面积: 96.6 Å^2
• 可自由旋转的化学键: 4