(2R,3R)-3-amino-1'-(4-methyl-1H-pyrrole-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 659114
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)c1[nH]cc(c1)C)CC2
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C19H23N3O2/c1-12-10-15(21-11-12)18(24)22-8-6-19(7-9-22)14-5-3-2-4-13(14)16(20)17(19)23/h2-5,10-11,16-17,21,23H,6-9,20H2,1H3/t16-,17+/m1/s1
• InChIKey: KYIMLSLEMPKFJN-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.866391
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.7827369
• LogD (pH = 7.4): -0.55107
• Log P: 1.1487876
• 摩尔折射率: 93.4875 cm^3
• 极化性: 35.802044 Å^3
• 极化表面积: 82.35 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.29
• LOG S: -2.63
• 极化表面积: 82.35 Å^2
• 可自由旋转的化学键: 1