N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 506797
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: [C@H]1(NC(=O)c2cc(=O)[nH]c(=O)[nH]2)[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cc(=O)[nH]c(=O)[nH]2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C19H22N4O4/c1-27-16-15(23-17(25)13-10-14(24)22-18(26)21-13)11-4-2-3-5-12(11)19(16)6-8-20-9-7-19/h2-5,10,15-16,20H,6-9H2,1H3,(H,23,25)(H2,21,22,24,26)/t15-,16+/m1/s1
• InChIKey: OFYBKDUMJWTNSK-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.790247
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.5875077
• LogD (pH = 7.4): -2.8633845
• Log P: -1.7613757
• 摩尔折射率: 98.3995 cm^3
• 极化性: 37.726887 Å^3
• 极化表面积: 108.56 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: 5
• 质子供体: 4
• Log P: -0.17
• LOG S: -3.06
• 极化表面积: 116.08 Å^2
• 可自由旋转的化学键: 3