1-{[(3R,4R)-4-(hydroxymethyl)-1-(6-methoxy-1-methyl-1H-indole-2-carbonyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 838724
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• InChI: InChI=1S/C22H31N3O4/c1-23-20-10-19(29-2)4-3-15(20)9-21(23)22(28)25-12-16(17(13-25)14-26)11-24-7-5-18(27)6-8-24/h3-4,9-10,16-18,26-27H,5-8,11-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: VZWYOJTXRLZMIW-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3R,4R)-4-(hydroxymethyl)-1-(6-methoxy-1-methyl-1H-indole-2-carbonyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[(3R,4R)-4-(hydroxymethyl)-1-(6-methoxy-1-methylindole-2-carbonyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• 别名: 1-({(3R*,4R*)-4-(hydroxymethyl)-1-[(6-methoxy-1-methyl-1H-indol-2-yl)carbonyl]pyrrolidin-3-yl}methyl)piperidin-4-ol

理论计算性质

JChem

• 摩尔折射率: 112.8488 cm^3
• 极化性: 44.211765 Å^3
• 极化表面积: 78.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.981168
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3887546
• LogD (pH = 7.4): -1.7309812
• Log P: -0.27168837

Provided by Chembridge

• 极化表面积: 78.17 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: -1.32
• LOG S: -2.31