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

• ChemBase编号: 389777
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(Cc1cc3c(OCO3)cc1)C)O)CCNCC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H26N2O3/c1-24(13-15-6-7-18-19(12-15)27-14-26-18)20-16-4-2-3-5-17(16)22(21(20)25)8-10-23-11-9-22/h2-7,12,20-21,23,25H,8-11,13-14H2,1H3/t20-,21+/m1/s1
• InChIKey: GECBGXRSEHGHPN-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904607
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6302044
• LogD (pH = 7.4): -0.9302122
• Log P: 2.3346992
• 摩尔折射率: 104.0224 cm^3
• 极化性: 41.08722 Å^3
• 极化表面积: 53.96 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: 2.25
• LOG S: -2.78
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 3