2-(2,5-dioxoimidazolidin-1-yl)-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 425971
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1(C(=O)NCC1=O)CC(=O)N[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)CN2C(=O)CNC2=O)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C19H24N4O4/c1-27-17-16(22-14(24)11-23-15(25)10-21-18(23)26)12-4-2-3-5-13(12)19(17)6-8-20-9-7-19/h2-5,16-17,20H,6-11H2,1H3,(H,21,26)(H,22,24)/t16-,17+/m1/s1
• InChIKey: RSJIFOKXOOZKKB-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.959661
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.11103
• LogD (pH = 7.4): -3.4109077
• Log P: -0.89187795
• 摩尔折射率: 97.1523 cm^3
• 极化性: 37.973816 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.13
• LOG S: -3.34
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4