(2R,3R)-3-amino-1'-(2H-1,3-benzodioxol-5-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 591275
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(Cc1cc3c(OCO3)cc1)CC2
• Canonical SMILES: O[C@H]1[C@H](N)c2c(C31CCN(CC3)Cc1ccc3c(c1)OCO3)cccc2
• InChI: InChI=1S/C21H24N2O3/c22-19-15-3-1-2-4-16(15)21(20(19)24)7-9-23(10-8-21)12-14-5-6-17-18(11-14)26-13-25-17/h1-6,11,19-20,24H,7-10,12-13,22H2/t19-,20+/m1/s1
• InChIKey: NKIYQXPIOVRZQJ-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-(2H-1,3-benzodioxol-5-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-(2H-1,3-benzodioxol-5-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.919545
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7890615
• LogD (pH = 7.4): -0.80071974
• Log P: 1.9021188
• 摩尔折射率: 99.2478 cm^3
• 极化性: 39.24451 Å^3
• 极化表面积: 67.95 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: 5
• 质子供体: 2
• Log P: 1.61
• LOG S: -2.14
• 极化表面积: 67.95 Å^2
• 可自由旋转的化学键: 2