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

• ChemBase编号: 668518
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: [C@H]1(NC(=O)c2ncc(nc2)C)[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cnc(cn2)C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C20H24N4O2/c1-13-11-23-16(12-22-13)19(25)24-17-14-5-3-4-6-15(14)20(18(17)26-2)7-9-21-10-8-20/h3-6,11-12,17-18,21H,7-10H2,1-2H3,(H,24,25)/t17-,18+/m1/s1
• InChIKey: BKJHPGZSDFLQNY-MSOLQXFVSA-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]-5-methylpyrazine-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-5-methylpyrazine-2-carboxamide
• 别名: N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-5-methyl-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.38838
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6497595
• LogD (pH = 7.4): -1.9495314
• Log P: 0.5693875
• 摩尔折射率: 98.3448 cm^3
• 极化性: 38.223892 Å^3
• 极化表面积: 76.14 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: 2
• Log P: 1.53
• LOG S: -3.08
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 3