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

• ChemBase编号: 458318
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CCCOc1c(C)cccc1)C)O)CCNCC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)CCCOc1ccccc1C
• InChI: InChI=1S/C24H32N2O2/c1-18-8-3-6-11-21(18)28-17-7-16-26(2)22-19-9-4-5-10-20(19)24(23(22)27)12-14-25-15-13-24/h3-6,8-11,22-23,25,27H,7,12-17H2,1-2H3/t22-,23+/m1/s1
• InChIKey: VKLZPQABKLUVHB-PKTZIBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.905211
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1881387
• LogD (pH = 7.4): -0.6581259
• Log P: 3.2044234
• 摩尔折射率: 114.1017 cm^3
• 极化性: 44.779213 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.88
• LOG S: -4.28
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 6