(2R,3R)-3-amino-1'-(5-chloropyridine-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 768064
• 分子式: C19H20ClN3O2
• 平均质量: 357.834
• 单一同位素质量: 357.12440458
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)c1ncc(cc1)Cl)CC2
• Canonical SMILES: Clc1ccc(nc1)C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C19H20ClN3O2/c20-12-5-6-15(22-11-12)18(25)23-9-7-19(8-10-23)14-4-2-1-3-13(14)16(21)17(19)24/h1-6,11,16-17,24H,7-10,21H2/t16-,17+/m1/s1
• InChIKey: GDCYTSNQOWREIO-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-(5-chloropyridine-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-(5-chloropyridine-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-[(5-chloro-2-pyridinyl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.9285965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.523821
• LogD (pH = 7.4): -0.29215404
• Log P: 1.4077036
• 摩尔折射率: 96.0859 cm^3
• 极化性: 37.331635 Å^3
• 极化表面积: 79.45 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: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.85
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 1