(2-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-oxoethyl)urea

• ChemBase编号: 780535
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: C12(c3c(CC1O)cccc3)CCN(C(=O)CNC(=O)N)CC2
• Canonical SMILES: NC(=O)NCC(=O)N1CCC2(CC1)C(O)Cc1c2cccc1
• InChI: InChI=1S/C16H21N3O3/c17-15(22)18-10-14(21)19-7-5-16(6-8-19)12-4-2-1-3-11(12)9-13(16)20/h1-4,13,20H,5-10H2,(H3,17,18,22)
• InChIKey: BLJJNXURQLGNQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-oxoethyl)urea
• IUPAC传统名: 2-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-oxoethylurea
• 别名: N-[2-(2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl)-2-oxoethyl]urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.338837
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.63164425
• LogD (pH = 7.4): -0.63164425
• Log P: -0.63164425
• 摩尔折射率: 81.7547 cm^3
• 极化性: 31.408558 Å^3
• 极化表面积: 95.66 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: 3
• 质子供体: 3
• Log P: 0.32
• LOG S: -3.0
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 2