2-ethyl-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyrimidine-5-carboxamide

• ChemBase编号: 506819
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: [C@H]1(NC(=O)c2cnc(nc2)CC)[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cnc(nc2)CC)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C21H26N4O2/c1-3-17-23-12-14(13-24-17)20(26)25-18-15-6-4-5-7-16(15)21(19(18)27-2)8-10-22-11-9-21/h4-7,12-13,18-19,22H,3,8-11H2,1-2H3,(H,25,26)/t18-,19+/m1/s1
• InChIKey: PVBMIJRMZFNKBX-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-5-pyrimidinecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 1.33
• LOG S: -3.01

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.191047
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7160499
• LogD (pH = 7.4): -0.917724
• Log P: 1.6226875
• 摩尔折射率: 104.3547 cm^3
• 极化性: 40.062634 Å^3
• 极化表面积: 76.14 Å^2