ethyl 4-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperazine-1-carboxylate

• ChemBase编号: 457966
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCN(C(=O)OCC)CC1)O)CCNCC2
• Canonical SMILES: CCOC(=O)N1CCN(CC1)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C20H29N3O3/c1-2-26-19(25)23-13-11-22(12-14-23)17-15-5-3-4-6-16(15)20(18(17)24)7-9-21-10-8-20/h3-6,17-18,21,24H,2,7-14H2,1H3/t17-,18+/m1/s1
• InChIKey: UKSNOIXDASHJCO-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.904516
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9028344
• LogD (pH = 7.4): -1.457087
• Log P: 1.0371057
• 摩尔折射率: 100.3364 cm^3
• 极化性: 39.41405 Å^3
• 极化表面积: 65.04 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: 5
• 质子供体: 2
• Log P: 1.95
• LOG S: -2.48
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3