3-methyl-7-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 474598
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: C1(=O)N(CC2(O1)CN(C1CCN(C(=O)c3nccnc3)CC1)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)C1CCN(CC1)C(=O)c1cnccn1
• InChI: InChI=1S/C18H25N5O3/c1-21-12-18(26-17(21)25)5-2-8-23(13-18)14-3-9-22(10-4-14)16(24)15-11-19-6-7-20-15/h6-7,11,14H,2-5,8-10,12-13H2,1H3
• InChIKey: AMXZIHKHDRMJHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-[1-(2-pyrazinylcarbonyl)-4-piperidinyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.7661412
• LogD (pH = 7.4): -2.0964608
• Log P: -0.66881186
• 摩尔折射率: 94.7408 cm^3
• 极化性: 36.618523 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.45
• LOG S: -2.75
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2