2-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4H-chromen-4-one

• ChemBase编号: 633682
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCN(C)C)C)cc(=O)c2c(o1)cccc2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C(=O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C21H29N3O4/c1-22(2)8-9-23(3)11-15-12-24(13-16(15)14-25)21(27)20-10-18(26)17-6-4-5-7-19(17)28-20/h4-7,10,15-16,25H,8-9,11-14H2,1-3H3/t15-,16-/m1/s1
• InChIKey: LWEWUFJPLRDZMV-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4H-chromen-4-one
• IUPAC传统名: 2-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]chromen-4-one
• 别名: 2-{[(3R*,4R*)-3-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-4H-chromen-4-one

理论计算性质

JChem

• Acid pKa: 14.087325
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4172914
• LogD (pH = 7.4): -1.7997081
• Log P: 0.010406973
• 摩尔折射率: 110.0989 cm^3
• 极化性: 41.866577 Å^3
• 极化表面积: 73.32 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: 1
• Log P: -0.51
• LOG S: -2.9
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 7