N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 437461
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: O[C@H]1[C@H](NC(=O)c2n(C)nc3c2CCCC3)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C22H28N4O2/c1-26-19(15-7-3-5-9-17(15)25-26)21(28)24-18-14-6-2-4-8-16(14)22(20(18)27)10-12-23-13-11-22/h2,4,6,8,18,20,23,27H,3,5,7,9-13H2,1H3,(H,24,28)/t18-,20+/m1/s1
• InChIKey: WJIWMMYYFACLBV-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.369085
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6792012
• LogD (pH = 7.4): -0.74472594
• Log P: 1.5184168
• 摩尔折射率: 119.5272 cm^3
• 极化性: 41.38602 Å^3
• 极化表面积: 79.18 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: 3
• Log P: 1.4
• LOG S: -3.17
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2