1-{2-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-oxoethyl}pyrrolidin-2-one

• ChemBase编号: 713070
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)CN1C(=O)CCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N)CN1CCCC1=O
• InChI: InChI=1S/C19H25N3O3/c20-17-13-4-1-2-5-14(13)19(18(17)25)7-10-21(11-8-19)16(24)12-22-9-3-6-15(22)23/h1-2,4-5,17-18,25H,3,6-12,20H2/t17-,18+/m1/s1
• InChIKey: KEIYHARROAVXJY-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-oxoethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-oxoethyl}pyrrolidin-2-one
• 别名: 1-{2-[(2R*,3R*)-3-amino-2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl]-2-oxoethyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.928596
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.804822
• LogD (pH = 7.4): -2.5731552
• Log P: -0.87329763
• 摩尔折射率: 93.735 cm^3
• 极化性: 36.649803 Å^3
• 极化表面积: 86.87 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: -0.09
• LOG S: -2.94
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 2