4-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-N,N-dimethylpiperazine-1-carboxamide

• ChemBase编号: 507861
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCN(C(=O)N(C)C)CC1)O)CCNCC2
• Canonical SMILES: O=C(N1CCN(CC1)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)N(C)C
• InChI: InChI=1S/C20H30N4O2/c1-22(2)19(26)24-13-11-23(12-14-24)17-15-5-3-4-6-16(15)20(18(17)25)7-9-21-10-8-20/h3-6,17-18,21,25H,7-14H2,1-2H3/t17-,18+/m1/s1
• InChIKey: FWEQMYDEMZIZKX-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-N,N-dimethylpiperazine-1-carboxamide
• IUPAC传统名: 4-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-N,N-dimethylpiperazine-1-carboxamide
• 别名: 4-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-N,N-dimethyl-1-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.904517
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.821591
• LogD (pH = 7.4): -2.3443189
• Log P: 0.17481317
• 摩尔折射率: 102.4343 cm^3
• 极化性: 39.855198 Å^3
• 极化表面积: 59.05 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: 1.35
• LOG S: -2.97
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 1