3-methyl-8-(2-methyl-4-phenylpyrimidine-5-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 491276
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)C)CCC2)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)N1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C21H24N4O3/c1-15-22-13-17(18(23-15)16-7-4-3-5-8-16)19(26)25-11-6-9-21(10-12-25)14-24(2)20(27)28-21/h3-5,7-8,13H,6,9-12,14H2,1-2H3
• InChIKey: IGMXKNLFTZIACV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-(2-methyl-4-phenylpyrimidine-5-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-(2-methyl-4-phenylpyrimidine-5-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-[(2-methyl-4-phenyl-5-pyrimidinyl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9091947
• LogD (pH = 7.4): 1.909354
• Log P: 1.909356
• 摩尔折射率: 104.8938 cm^3
• 极化性: 41.110367 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 0.65
• LOG S: -2.53
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 2