[(3R,4R)-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 604916
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)c2cc3c(OCCC3)cc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C18H26N2O3/c1-19(2)9-15-10-20(11-16(15)12-21)18(22)14-5-6-17-13(8-14)4-3-7-23-17/h5-6,8,15-16,21H,3-4,7,9-12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: YHYXYUNJEISGCN-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(3,4-dihydro-2H-chromen-6-ylcarbonyl)-4-[(dimethylamino)methyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6411731
• LogD (pH = 7.4): -1.1584339
• Log P: 0.65227
• 摩尔折射率: 91.1744 cm^3
• 极化性: 34.706917 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.07
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4