(2R,3R)-1'-(4-methyl-1H-imidazole-2-carbonyl)-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 716825
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCCC1)O)CCN(C(=O)c1nc(c[nH]1)C)CC2
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N1CCCC1
• InChI: InChI=1S/C22H28N4O2/c1-15-14-23-20(24-15)21(28)26-12-8-22(9-13-26)17-7-3-2-6-16(17)18(19(22)27)25-10-4-5-11-25/h2-3,6-7,14,18-19,27H,4-5,8-13H2,1H3,(H,23,24)/t18-,19+/m1/s1
• InChIKey: GBPWBVJWRTZCOC-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-(4-methyl-1H-imidazole-2-carbonyl)-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-1'-(4-methyl-1H-imidazole-2-carbonyl)-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-1'-[(4-methyl-1H-imidazol-2-yl)carbonyl]-3-(1-pyrrolidinyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 11.251673
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1540773
• LogD (pH = 7.4): -0.9148734
• Log P: 1.0840908
• 摩尔折射率: 108.4438 cm^3
• 极化性: 41.557358 Å^3
• 极化表面积: 72.46 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: 2
• Log P: 0.8
• LOG S: -2.65
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 2