(2R,3R)-3-({1-[(3-methylphenyl)methyl]cyclopropyl}amino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 434698
• 分子式: C24H30N2O
• 平均质量: 362.5078
• 单一同位素质量: 362.23581359
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)O)NC1(CC1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CC1(CC1)N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C24H30N2O/c1-17-5-4-6-18(15-17)16-23(9-10-23)26-21-19-7-2-3-8-20(19)24(22(21)27)11-13-25-14-12-24/h2-8,15,21-22,25-27H,9-14,16H2,1H3/t21-,22+/m1/s1
• InChIKey: UIGFWIBKKFABFU-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-({1-[(3-methylphenyl)methyl]cyclopropyl}amino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-({1-[(3-methylphenyl)methyl]cyclopropyl}amino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-{[1-(3-methylbenzyl)cyclopropyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.911429
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.7961054
• LogD (pH = 7.4): -0.56363815
• Log P: 3.5198336
• 摩尔折射率: 109.8578 cm^3
• 极化性: 43.313828 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.64
• LOG S: -3.94
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 4