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

• ChemBase编号: 613311
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)CNC(=O)N)CC2
• Canonical SMILES: NC(=O)NCC(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C16H22N4O3/c17-13-10-3-1-2-4-11(10)16(14(13)22)5-7-20(8-6-16)12(21)9-19-15(18)23/h1-4,13-14,22H,5-9,17H2,(H3,18,19,23)/t13-,14+/m1/s1
• InChIKey: UZWMBWRPANUDQQ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-oxoethyl}urea
• IUPAC传统名: 2-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-oxoethylurea
• 别名: N-{2-[(2R*,3R*)-3-amino-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: 13.87915
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -4.5890465
• LogD (pH = 7.4): -3.3573792
• Log P: -1.6575222
• 摩尔折射率: 84.6197 cm^3
• 极化性: 33.009933 Å^3
• 极化表面积: 121.68 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: 4
• 质子供体: 4
• Log P: -0.92
• LOG S: -2.05
• 极化表面积: 121.68 Å^2
• 可自由旋转的化学键: 2