1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-2-(naphthalen-1-yloxy)propan-1-one

• ChemBase编号: 698976
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)C(Oc2c3c(ccc2)cccc3)(C)C)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)C(Oc1cccc2c1cccc2)(C)C
• InChI: InChI=1S/C22H30N2O3/c1-22(2,27-20-11-7-9-16-8-5-6-10-19(16)20)21(26)24-13-17(12-23(3)4)18(14-24)15-25/h5-11,17-18,25H,12-15H2,1-4H3/t17-,18-/m1/s1
• InChIKey: NKFQIZKNOJDUFF-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-2-(naphthalen-1-yloxy)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-2-(naphthalen-1-yloxy)propan-1-one
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[2-methyl-2-(1-naphthyloxy)propanoyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3142256
• LogD (pH = 7.4): 0.16850904
• Log P: 1.9792202
• 摩尔折射率: 107.7496 cm^3
• 极化性: 43.251686 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 1.96
• LOG S: -3.58
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6