3,3-dimethyl-1-(2-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-oxoethyl)urea

• ChemBase编号: 619683
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(=O)(NCC(=O)N1CCC2(CC(CN(C2)C)c2ccccc2)CC1)N(C)C
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)C(=O)CNC(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C21H32N4O2/c1-23(2)20(27)22-14-19(26)25-11-9-21(10-12-25)13-18(15-24(3)16-21)17-7-5-4-6-8-17/h4-8,18H,9-16H2,1-3H3,(H,22,27)
• InChIKey: NBBSXQFYRUKJFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-(2-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-oxoethyl)urea
• IUPAC传统名: 3,3-dimethyl-1-(2-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-oxoethyl)urea
• 别名: N,N-dimethyl-N'-[2-(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)-2-oxoethyl]urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.121361
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5874014
• LogD (pH = 7.4): -1.205963
• Log P: 0.76080745
• 摩尔折射率: 107.6361 cm^3
• 极化性: 41.495384 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.87
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3