3-methyl-8-[5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 821894
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: C1(C(=O)N2CCC3(OC(=O)N(C3)C)CC2)CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)N1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C19H24N4O4/c1-21-13-19(27-18(21)26)4-8-22(9-5-19)17(25)15-10-16(24)23(12-15)11-14-2-6-20-7-3-14/h2-3,6-7,15H,4-5,8-13H2,1H3
• InChIKey: MEYSGHJYGMELKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-[5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-{[5-oxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3144397
• LogD (pH = 7.4): -1.2064553
• Log P: -1.2048357
• 摩尔折射率: 96.5783 cm^3
• 极化性: 37.416916 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.6
• LOG S: -1.41
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 3