2-[(2R,3R)-2-hydroxy-3-[(3-methoxypropyl)(methyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]acetic acid

• ChemBase编号: 669242
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CCCOC)C)O)CCN(CC(=O)O)CC2
• Canonical SMILES: COCCCN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)CC(=O)O)C
• InChI: InChI=1S/C20H30N2O4/c1-21(10-5-13-26-2)18-15-6-3-4-7-16(15)20(19(18)25)8-11-22(12-9-20)14-17(23)24/h3-4,6-7,18-19,25H,5,8-14H2,1-2H3,(H,23,24)/t18-,19+/m1/s1
• InChIKey: INHNBCMVDMYUDF-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,3R)-2-hydroxy-3-[(3-methoxypropyl)(methyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]acetic acid
• IUPAC传统名: (2R,3R)-2-hydroxy-3-[(3-methoxypropyl)(methyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylacetic acid
• 别名: {(2R*,3R*)-2-hydroxy-3-[(3-methoxypropyl)(methyl)amino]-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.4225478
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.0723476
• LogD (pH = 7.4): -3.4809055
• Log P: -2.2039044
• 摩尔折射率: 100.9311 cm^3
• 极化性: 39.448513 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.86
• LOG S: -3.18
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7