1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-(1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 767496
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)CCn1cncc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N)CCn1cncc1
• InChI: InChI=1S/C19H24N4O2/c20-17-14-3-1-2-4-15(14)19(18(17)25)6-10-23(11-7-19)16(24)5-9-22-12-8-21-13-22/h1-4,8,12-13,17-18,25H,5-7,9-11,20H2/t17-,18+/m1/s1
• InChIKey: VXFVABRNYBJRCL-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-(1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-(imidazol-1-yl)propan-1-one
• 别名: (2R*,3R*)-3-amino-1'-[3-(1H-imidazol-1-yl)propanoyl]-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): -3.6658754
• LogD (pH = 7.4): -1.9699757
• Log P: -0.20189978
• 摩尔折射率: 95.1893 cm^3
• 极化性: 37.042995 Å^3
• 极化表面积: 84.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.22
• 极化表面积: 84.38 Å^2
• 可自由旋转的化学键: 3