2-methyl-9-(morpholine-4-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 683980
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(N1CCC2(CC(CN(C2)C)c2ccccc2)CC1)N1CCOCC1
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)C(=O)N1CCOCC1)c1ccccc1
• InChI: InChI=1S/C21H31N3O2/c1-22-16-19(18-5-3-2-4-6-18)15-21(17-22)7-9-23(10-8-21)20(25)24-11-13-26-14-12-24/h2-6,19H,7-17H2,1H3
• InChIKey: HNWCPDGTRLCBCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-(morpholine-4-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-methyl-9-(morpholine-4-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 2-methyl-9-(morpholin-4-ylcarbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7006186
• LogD (pH = 7.4): -0.31917983
• Log P: 1.6475903
• 摩尔折射率: 103.9071 cm^3
• 极化性: 40.249924 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.92
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 1